REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1si6_1_X DATA FIRST_RESID 3 DATA SEQUENCE PPAQLSVHTV SWNSGHERAP TNLEELLGLN SGETPDVIAV AVQGFGFQTD DATA SEQUENCE KPQQGPACVK NFQSLLTSKG YTKLKNTITE TMGLTVYCLE KHLDQNTLKN DATA SEQUENCE ETIIVTVDDQ KKSGGIVTSF TIYNKRFSFT TSRMSDEDVT STNTKYAYDT DATA SEQUENCE RLDYSKKDDP SDFLFWIGDL NVRVETNATH AKSLVDQNNI DGLMAFDQLK DATA SEQUENCE KAKEQKLFDG WTEPQVTFKP TYKFKPNTDE YDLSATPSWT DRALYKSGTG DATA SEQUENCE KTIQPLSYNS LTNYKQTEHR PVLAKFRVTL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.135 177.300 -0.274 0.000 1.155 3 P CA 0.000 62.965 63.100 -0.226 0.000 0.800 3 P CB 0.000 31.675 31.700 -0.042 0.000 0.726 4 P HA 0.396 nan 4.420 nan 0.000 0.274 4 P C 0.348 177.558 177.300 -0.150 0.000 1.231 4 P CA -0.433 62.511 63.100 -0.260 0.000 0.790 4 P CB 1.025 32.539 31.700 -0.311 0.000 0.951 5 A N 2.383 125.158 122.820 -0.076 0.000 1.858 5 A HA -0.120 4.187 4.320 -0.020 0.000 0.216 5 A C 1.044 178.618 177.584 -0.018 0.000 1.190 5 A CA 1.345 53.363 52.037 -0.031 0.000 0.617 5 A CB -0.477 18.515 19.000 -0.014 0.000 0.827 5 A HN 0.765 nan 8.150 nan 0.000 0.443 6 Q N -1.886 117.898 119.800 -0.027 0.000 2.456 6 Q HA 0.770 5.098 4.340 -0.020 0.000 0.283 6 Q C -1.671 174.315 176.000 -0.024 0.000 1.084 6 Q CA -0.578 55.218 55.803 -0.012 0.000 0.801 6 Q CB 2.276 31.020 28.738 0.009 0.000 1.434 6 Q HN 0.365 nan 8.270 nan 0.000 0.419 7 L N 0.458 121.672 121.223 -0.015 0.000 2.376 7 L HA 0.614 4.942 4.340 -0.020 0.000 0.258 7 L C -0.683 176.214 176.870 0.045 0.000 1.013 7 L CA -0.812 54.030 54.840 0.003 0.000 0.822 7 L CB 2.470 44.535 42.059 0.010 0.000 1.388 7 L HN 0.731 nan 8.230 nan 0.000 0.413 8 S N 0.531 116.274 115.700 0.071 0.000 2.549 8 S HA 0.862 5.320 4.470 -0.020 0.000 0.297 8 S C -0.798 173.882 174.600 0.132 0.000 1.115 8 S CA -0.713 57.556 58.200 0.115 0.000 1.059 8 S CB 2.058 65.319 63.200 0.102 0.000 1.046 8 S HN 0.260 nan 8.310 nan 0.000 0.506 9 V N 2.905 122.948 119.914 0.216 0.000 2.623 9 V HA 0.446 4.554 4.120 -0.020 0.000 0.304 9 V C -0.775 175.544 176.094 0.377 0.000 1.054 9 V CA -0.620 61.802 62.300 0.203 0.000 0.882 9 V CB 1.487 33.341 31.823 0.051 0.000 1.002 9 V HN 1.023 nan 8.190 nan 0.000 0.424 10 H N 2.264 121.380 119.070 0.077 0.000 2.469 10 H HA 0.702 5.242 4.556 -0.027 0.000 0.342 10 H C -0.244 175.126 175.328 0.070 0.000 1.115 10 H CA -0.566 55.520 56.048 0.064 0.000 1.204 10 H CB 2.326 32.097 29.762 0.014 0.000 1.492 10 H HN 0.729 nan 8.280 nan 0.000 0.499 11 T N 0.150 114.837 114.554 0.222 0.000 2.893 11 T HA 0.520 4.858 4.350 -0.020 0.000 0.293 11 T C -0.932 173.863 174.700 0.158 0.000 1.027 11 T CA -0.855 61.368 62.100 0.206 0.000 0.988 11 T CB 1.716 70.787 68.868 0.337 0.000 1.043 11 T HN 0.322 nan 8.240 nan 0.000 0.461 12 V N 2.286 122.276 119.914 0.127 0.000 2.760 12 V HA 0.861 4.969 4.120 -0.020 0.000 0.309 12 V C -0.776 175.395 176.094 0.127 0.000 1.077 12 V CA -0.123 62.234 62.300 0.096 0.000 0.910 12 V CB 2.185 34.024 31.823 0.026 0.000 1.008 12 V HN 1.473 nan 8.190 nan 0.000 0.424 13 S N 5.732 121.523 115.700 0.152 0.000 2.570 13 S HA 0.862 5.320 4.470 -0.020 0.000 0.286 13 S C -1.749 173.006 174.600 0.258 0.000 1.099 13 S CA -0.601 57.713 58.200 0.190 0.000 0.913 13 S CB 2.229 65.552 63.200 0.205 0.000 1.085 13 S HN 1.125 nan 8.310 nan 0.000 0.480 14 W N 2.881 124.192 121.300 0.018 0.000 3.405 14 W HA 0.435 5.085 4.660 -0.017 0.000 0.329 14 W C -1.479 175.027 176.519 -0.021 0.000 1.142 14 W CA -1.142 56.209 57.345 0.010 0.000 1.235 14 W CB 1.498 30.960 29.460 0.004 0.000 1.341 14 W HN 0.820 nan 8.180 nan 0.000 0.481 15 N N 2.897 121.670 118.700 0.122 0.000 2.605 15 N HA 0.039 4.767 4.740 -0.020 0.000 0.258 15 N C 0.808 176.125 175.510 -0.322 0.000 1.156 15 N CA 0.699 53.606 53.050 -0.237 0.000 1.008 15 N CB 0.691 38.752 38.487 -0.709 0.000 1.354 15 N HN 0.339 nan 8.380 nan 0.000 0.509 16 S N 1.074 116.487 115.700 -0.479 0.000 2.524 16 S HA 0.226 4.684 4.470 -0.020 0.000 0.216 16 S C 1.374 175.816 174.600 -0.264 0.000 0.987 16 S CA 0.306 58.025 58.200 -0.802 0.000 0.909 16 S CB -0.125 62.431 63.200 -1.073 0.000 0.781 16 S HN 0.656 nan 8.310 nan 0.000 0.521 17 G N 2.327 111.071 108.800 -0.093 0.000 2.574 17 G HA2 -0.387 3.561 3.960 -0.020 0.000 0.301 17 G HA3 -0.387 3.561 3.960 -0.020 0.000 0.301 17 G C 0.459 175.471 174.900 0.187 0.000 1.166 17 G CA 0.769 45.935 45.100 0.110 0.000 0.971 17 G HN 0.544 nan 8.290 nan 0.000 0.542 18 H N 2.210 121.312 119.070 0.054 0.000 2.575 18 H HA 0.438 4.982 4.556 -0.020 0.000 0.267 18 H C 1.055 176.372 175.328 -0.018 0.000 0.966 18 H CA 0.833 56.888 56.048 0.012 0.000 1.165 18 H CB 0.216 29.995 29.762 0.028 0.000 1.433 18 H HN 0.496 nan 8.280 nan 0.000 0.544 19 E N 0.808 121.028 120.200 0.034 0.000 2.366 19 E HA 0.131 4.469 4.350 -0.020 0.000 0.266 19 E C 0.255 176.841 176.600 -0.023 0.000 1.051 19 E CA -0.459 55.936 56.400 -0.008 0.000 0.884 19 E CB 0.773 30.451 29.700 -0.037 0.000 1.006 19 E HN 0.407 nan 8.360 nan 0.000 0.417 20 R N 1.340 121.856 120.500 0.026 0.000 2.637 20 R HA 0.602 4.930 4.340 -0.020 0.000 0.269 20 R C -0.260 176.091 176.300 0.086 0.000 1.089 20 R CA -0.696 55.438 56.100 0.058 0.000 1.177 20 R CB 0.454 30.794 30.300 0.065 0.000 1.091 20 R HN 0.418 nan 8.270 nan 0.000 0.540 21 A N 2.428 125.327 122.820 0.133 0.000 2.531 21 A HA 0.241 4.549 4.320 -0.020 0.000 0.236 21 A C -1.851 175.840 177.584 0.178 0.000 1.062 21 A CA -0.875 51.285 52.037 0.204 0.000 0.760 21 A CB -0.515 18.652 19.000 0.278 0.000 0.995 21 A HN 0.728 nan 8.150 nan 0.000 0.501 22 P HA 0.407 nan 4.420 nan 0.000 0.285 22 P C 0.503 177.860 177.300 0.096 0.000 1.285 22 P CA -0.421 62.800 63.100 0.201 0.000 0.854 22 P CB 1.172 33.091 31.700 0.365 0.000 1.180 23 T N -0.693 113.904 114.554 0.071 0.000 2.857 23 T HA -0.073 4.265 4.350 -0.020 0.000 0.266 23 T C 0.919 175.611 174.700 -0.013 0.000 1.048 23 T CA 1.324 63.429 62.100 0.009 0.000 1.139 23 T CB -0.795 68.077 68.868 0.007 0.000 0.874 23 T HN 0.523 nan 8.240 nan 0.000 0.455 24 N N 1.632 120.349 118.700 0.029 0.000 2.602 24 N HA 0.181 4.909 4.740 -0.020 0.000 0.238 24 N C 0.578 176.137 175.510 0.082 0.000 1.084 24 N CA -0.046 53.017 53.050 0.022 0.000 0.952 24 N CB -0.144 38.336 38.487 -0.012 0.000 1.244 24 N HN 0.223 nan 8.380 nan 0.000 0.512 25 L N 1.388 122.583 121.223 -0.046 0.000 2.375 25 L HA 0.106 4.434 4.340 -0.020 0.000 0.215 25 L C 1.836 178.667 176.870 -0.066 0.000 1.108 25 L CA 0.426 55.192 54.840 -0.122 0.000 0.830 25 L CB -0.116 41.705 42.059 -0.397 0.000 0.959 25 L HN 0.557 nan 8.230 nan 0.000 0.457 26 E N 0.505 120.682 120.200 -0.040 0.000 2.085 26 E HA -0.298 4.040 4.350 -0.020 0.000 0.194 26 E C 1.902 178.518 176.600 0.028 0.000 0.994 26 E CA 1.484 57.875 56.400 -0.015 0.000 0.801 26 E CB 0.020 29.710 29.700 -0.016 0.000 0.743 26 E HN 0.493 nan 8.360 nan 0.000 0.453 27 E N 0.829 121.075 120.200 0.076 0.000 2.047 27 E HA -0.202 4.136 4.350 -0.020 0.000 0.191 27 E C 2.215 178.885 176.600 0.117 0.000 0.987 27 E CA 0.547 57.021 56.400 0.122 0.000 0.799 27 E CB -0.014 29.778 29.700 0.152 0.000 0.752 27 E HN 0.081 nan 8.360 nan 0.000 0.449 28 L N 0.699 121.967 121.223 0.075 0.000 2.079 28 L HA -0.157 4.171 4.340 -0.020 0.000 0.210 28 L C 1.907 178.725 176.870 -0.086 0.000 1.081 28 L CA 1.636 56.346 54.840 -0.216 0.000 0.752 28 L CB -0.101 41.767 42.059 -0.318 0.000 0.896 28 L HN 0.232 nan 8.230 nan 0.000 0.433 29 L N -1.060 120.157 121.223 -0.009 0.000 2.607 29 L HA 0.336 4.664 4.340 -0.020 0.000 0.228 29 L C 1.270 178.223 176.870 0.139 0.000 1.123 29 L CA 0.353 55.220 54.840 0.044 0.000 0.890 29 L CB -0.517 41.545 42.059 0.005 0.000 1.103 29 L HN 0.419 nan 8.230 nan 0.000 0.468 30 G N 1.054 109.898 108.800 0.075 0.000 2.246 30 G HA2 -0.266 3.682 3.960 -0.020 0.000 0.273 30 G HA3 -0.266 3.682 3.960 -0.020 0.000 0.273 30 G C 0.485 175.498 174.900 0.190 0.000 1.055 30 G CA 0.252 45.403 45.100 0.084 0.000 0.851 30 G HN 0.371 nan 8.290 nan 0.000 0.500 31 L N -0.614 120.672 121.223 0.104 0.000 2.693 31 L HA 0.160 4.488 4.340 -0.020 0.000 0.235 31 L C 2.176 179.072 176.870 0.043 0.000 1.127 31 L CA 0.725 55.608 54.840 0.072 0.000 0.914 31 L CB -0.211 41.865 42.059 0.028 0.000 1.193 31 L HN 0.505 nan 8.230 nan 0.000 0.502 32 N N -0.628 118.093 118.700 0.035 0.000 2.550 32 N HA -0.140 4.588 4.740 -0.020 0.000 0.186 32 N C 1.247 176.764 175.510 0.013 0.000 1.110 32 N CA 0.834 53.893 53.050 0.015 0.000 0.912 32 N CB 0.062 38.552 38.487 0.006 0.000 0.968 32 N HN 0.201 nan 8.380 nan 0.000 0.448 33 S N -1.908 113.806 115.700 0.024 0.000 2.664 33 S HA 0.444 4.902 4.470 -0.020 0.000 0.245 33 S C 1.210 175.826 174.600 0.026 0.000 1.019 33 S CA -0.234 57.977 58.200 0.020 0.000 0.996 33 S CB 0.142 63.354 63.200 0.019 0.000 0.878 33 S HN 0.481 nan 8.310 nan 0.000 0.493 34 G N 0.918 109.735 108.800 0.028 0.000 2.148 34 G HA2 -0.264 3.684 3.960 -0.020 0.000 0.254 34 G HA3 -0.264 3.684 3.960 -0.020 0.000 0.254 34 G C -0.200 174.720 174.900 0.033 0.000 0.981 34 G CA 0.149 45.264 45.100 0.025 0.000 0.670 34 G HN 0.623 nan 8.290 nan 0.000 0.528 35 E N 0.544 120.777 120.200 0.054 0.000 2.404 35 E HA 0.454 4.792 4.350 -0.020 0.000 0.261 35 E C 0.671 177.287 176.600 0.027 0.000 1.074 35 E CA 0.810 57.246 56.400 0.060 0.000 0.917 35 E CB 0.421 30.201 29.700 0.132 0.000 0.965 35 E HN 0.405 nan 8.360 nan 0.000 0.433 36 T N 0.089 114.647 114.554 0.005 0.000 3.317 36 T HA 0.295 4.633 4.350 -0.020 0.000 0.361 36 T C -2.516 172.180 174.700 -0.007 0.000 1.499 36 T CA -1.843 60.262 62.100 0.008 0.000 1.529 36 T CB 0.377 69.242 68.868 -0.005 0.000 0.997 36 T HN 0.167 nan 8.240 nan 0.000 0.624 37 P HA 0.252 nan 4.420 nan 0.000 0.271 37 P C 0.210 177.573 177.300 0.104 0.000 1.218 37 P CA -0.135 62.889 63.100 -0.128 0.000 0.780 37 P CB 1.100 32.454 31.700 -0.577 0.000 0.901 38 D N 0.216 120.686 120.400 0.117 0.000 2.183 38 D HA -0.004 4.624 4.640 -0.020 0.000 0.203 38 D C 0.434 176.874 176.300 0.234 0.000 0.969 38 D CA 1.311 55.438 54.000 0.213 0.000 0.842 38 D CB 0.334 41.225 40.800 0.152 0.000 0.957 38 D HN 0.129 nan 8.370 nan 0.000 0.484 39 V N 1.266 121.264 119.914 0.140 0.000 2.760 39 V HA 0.393 4.501 4.120 -0.020 0.000 0.309 39 V C -0.364 175.735 176.094 0.008 0.000 1.077 39 V CA -0.726 61.624 62.300 0.084 0.000 0.910 39 V CB 2.828 34.687 31.823 0.059 0.000 1.008 39 V HN -0.103 nan 8.190 nan 0.000 0.424 40 I N 3.178 123.705 120.570 -0.071 0.000 2.498 40 I HA 0.824 4.982 4.170 -0.020 0.000 0.290 40 I C -0.054 175.967 176.117 -0.159 0.000 1.032 40 I CA -0.671 60.572 61.300 -0.096 0.000 1.073 40 I CB 2.114 39.998 38.000 -0.194 0.000 1.251 40 I HN 0.707 nan 8.210 nan 0.000 0.426 41 A N 6.002 128.705 122.820 -0.195 0.000 2.355 41 A HA 0.862 5.170 4.320 -0.020 0.000 0.317 41 A C -1.048 176.493 177.584 -0.072 0.000 1.094 41 A CA -0.538 51.334 52.037 -0.276 0.000 0.764 41 A CB 1.627 20.312 19.000 -0.526 0.000 1.230 41 A HN 0.420 nan 8.150 nan 0.000 0.448 42 V N 1.462 121.321 119.914 -0.091 0.000 2.483 42 V HA 0.720 4.828 4.120 -0.020 0.000 0.297 42 V C 0.202 176.246 176.094 -0.084 0.000 1.027 42 V CA -0.285 61.983 62.300 -0.053 0.000 0.855 42 V CB 1.303 33.063 31.823 -0.104 0.000 0.995 42 V HN 1.277 nan 8.190 nan 0.000 0.424 43 A N 4.797 127.611 122.820 -0.010 0.000 2.343 43 A HA 0.955 5.263 4.320 -0.020 0.000 0.316 43 A C -0.583 176.997 177.584 -0.006 0.000 1.104 43 A CA -0.608 51.417 52.037 -0.019 0.000 0.768 43 A CB 1.793 20.827 19.000 0.056 0.000 1.213 43 A HN 1.421 nan 8.150 nan 0.000 0.456 44 V N 0.225 120.077 119.914 -0.103 0.000 2.823 44 V HA 0.823 4.931 4.120 -0.020 0.000 0.312 44 V C -0.653 175.404 176.094 -0.063 0.000 1.072 44 V CA -0.705 61.540 62.300 -0.092 0.000 0.937 44 V CB 1.427 33.125 31.823 -0.209 0.000 1.013 44 V HN 1.043 nan 8.190 nan 0.000 0.430 45 Q N 1.472 121.289 119.800 0.028 0.000 2.365 45 Q HA 0.814 5.142 4.340 -0.020 0.000 0.269 45 Q C -0.242 175.793 176.000 0.059 0.000 1.061 45 Q CA 0.205 56.045 55.803 0.062 0.000 0.816 45 Q CB 2.164 30.878 28.738 -0.039 0.000 1.325 45 Q HN 1.468 nan 8.270 nan 0.000 0.446 46 G N 1.918 110.684 108.800 -0.057 0.000 2.485 46 G HA2 0.311 4.258 3.960 -0.020 0.000 0.182 46 G HA3 0.311 4.258 3.960 -0.020 0.000 0.182 46 G C -1.890 172.421 174.900 -0.981 0.000 1.172 46 G CA -0.683 44.116 45.100 -0.501 0.000 0.996 46 G HN 0.472 nan 8.290 nan 0.000 0.496 47 F N 0.606 120.208 119.950 -0.579 0.000 2.557 47 F HA 0.552 5.067 4.527 -0.020 0.000 0.316 47 F C 0.822 176.279 175.800 -0.573 0.000 1.141 47 F CA 0.495 58.278 58.000 -0.362 0.000 0.922 47 F CB 2.536 41.539 39.000 0.005 0.000 1.194 47 F HN 1.452 nan 8.300 nan 0.000 0.443 48 G N 2.131 110.793 108.800 -0.230 0.000 2.198 48 G HA2 -0.343 3.605 3.960 -0.020 0.000 0.257 48 G HA3 -0.343 3.605 3.960 -0.020 0.000 0.257 48 G C 0.557 175.338 174.900 -0.197 0.000 1.042 48 G CA 0.394 45.392 45.100 -0.171 0.000 0.791 48 G HN 0.659 nan 8.290 nan 0.000 0.502 49 F N -0.292 119.649 119.950 -0.015 0.000 2.084 49 F HA -0.086 4.429 4.527 -0.020 0.000 0.296 49 F C 2.829 178.613 175.800 -0.027 0.000 1.111 49 F CA 2.015 59.994 58.000 -0.035 0.000 1.224 49 F CB -0.333 38.637 39.000 -0.050 0.000 0.991 49 F HN 0.414 nan 8.300 nan 0.000 0.471 50 Q N 0.207 120.109 119.800 0.170 0.000 2.084 50 Q HA -0.170 4.158 4.340 -0.020 0.000 0.202 50 Q C 1.947 177.980 176.000 0.055 0.000 0.978 50 Q CA 2.255 58.114 55.803 0.093 0.000 0.844 50 Q CB -0.195 28.585 28.738 0.069 0.000 0.898 50 Q HN 0.333 nan 8.270 nan 0.000 0.426 51 T N 0.266 114.844 114.554 0.041 0.000 2.770 51 T HA -0.136 4.202 4.350 -0.020 0.000 0.263 51 T C 0.239 174.950 174.700 0.018 0.000 1.039 51 T CA 1.102 63.215 62.100 0.022 0.000 1.142 51 T CB -0.240 68.635 68.868 0.011 0.000 0.868 51 T HN 0.545 nan 8.240 nan 0.000 0.435 52 D N 0.096 120.505 120.400 0.014 0.000 2.872 52 D HA -0.119 4.509 4.640 -0.020 0.000 0.248 52 D C 0.769 177.063 176.300 -0.009 0.000 1.104 52 D CA 0.103 54.109 54.000 0.009 0.000 0.784 52 D CB -0.725 40.095 40.800 0.032 0.000 1.036 52 D HN 0.111 nan 8.370 nan 0.000 0.426 53 K N 0.039 120.421 120.400 -0.029 0.000 2.211 53 K HA -0.012 4.296 4.320 -0.020 0.000 0.203 53 K C -0.571 176.010 176.600 -0.031 0.000 1.050 53 K CA 1.050 57.320 56.287 -0.029 0.000 0.945 53 K CB -0.614 31.866 32.500 -0.034 0.000 0.732 53 K HN 0.482 nan 8.250 nan 0.000 0.451 54 P HA 0.035 nan 4.420 nan 0.000 0.249 54 P C -0.792 176.503 177.300 -0.009 0.000 1.229 54 P CA 0.066 63.146 63.100 -0.034 0.000 0.788 54 P CB 0.307 31.969 31.700 -0.063 0.000 1.072 55 Q N -0.210 119.590 119.800 -0.001 0.000 2.443 55 Q HA -0.218 4.110 4.340 -0.020 0.000 0.337 55 Q C 0.910 176.924 176.000 0.023 0.000 1.401 55 Q CA 0.334 56.145 55.803 0.013 0.000 0.943 55 Q CB -1.343 27.401 28.738 0.011 0.000 1.177 55 Q HN 0.324 nan 8.270 nan 0.000 0.394 56 Q N -1.282 118.537 119.800 0.033 0.000 2.281 56 Q HA 0.061 4.389 4.340 -0.020 0.000 0.215 56 Q C 1.773 177.811 176.000 0.063 0.000 0.867 56 Q CA 0.840 56.673 55.803 0.050 0.000 0.940 56 Q CB 0.413 29.185 28.738 0.057 0.000 1.111 56 Q HN 0.623 nan 8.270 nan 0.000 0.513 57 G N 2.375 111.209 108.800 0.057 0.000 2.574 57 G HA2 -0.254 3.694 3.960 -0.020 0.000 0.220 57 G HA3 -0.254 3.694 3.960 -0.020 0.000 0.220 57 G C -1.086 173.844 174.900 0.050 0.000 1.173 57 G CA 0.862 45.992 45.100 0.050 0.000 0.772 57 G HN 0.394 nan 8.290 nan 0.000 0.585 58 P HA 0.036 nan 4.420 nan 0.000 0.217 58 P C 2.104 179.437 177.300 0.054 0.000 1.150 58 P CA 1.810 64.936 63.100 0.042 0.000 0.832 58 P CB -0.160 31.558 31.700 0.031 0.000 0.787 59 A N -1.009 121.846 122.820 0.059 0.000 1.930 59 A HA -0.196 4.112 4.320 -0.020 0.000 0.217 59 A C 2.365 180.013 177.584 0.107 0.000 1.175 59 A CA 1.525 53.601 52.037 0.066 0.000 0.627 59 A CB -1.778 17.258 19.000 0.059 0.000 0.815 59 A HN 0.194 nan 8.150 nan 0.000 0.443 60 C N -1.268 118.113 119.300 0.136 0.000 2.393 60 C HA -0.112 4.336 4.460 -0.020 0.000 0.276 60 C C 2.761 177.914 174.990 0.272 0.000 1.215 60 C CA 1.338 60.498 59.018 0.237 0.000 1.743 60 C CB -1.251 26.579 27.740 0.150 0.000 2.044 60 C HN 0.470 nan 8.230 nan 0.000 0.464 61 V N 0.686 120.691 119.914 0.151 0.000 2.307 61 V HA -0.205 3.903 4.120 -0.020 0.000 0.245 61 V C 2.442 178.614 176.094 0.129 0.000 1.045 61 V CA 2.146 64.524 62.300 0.130 0.000 1.024 61 V CB -0.709 31.154 31.823 0.068 0.000 0.651 61 V HN 0.545 nan 8.190 nan 0.000 0.449 62 K N 0.323 120.777 120.400 0.090 0.000 2.020 62 K HA -0.242 4.066 4.320 -0.020 0.000 0.212 62 K C 2.012 178.643 176.600 0.052 0.000 1.050 62 K CA 2.183 58.506 56.287 0.060 0.000 0.929 62 K CB -0.164 32.361 32.500 0.041 0.000 0.714 62 K HN 0.444 nan 8.250 nan 0.000 0.443 63 N N -0.289 118.441 118.700 0.050 0.000 2.171 63 N HA -0.080 4.648 4.740 -0.020 0.000 0.184 63 N C 1.658 177.106 175.510 -0.102 0.000 1.021 63 N CA 1.105 54.132 53.050 -0.039 0.000 0.854 63 N CB -0.337 38.099 38.487 -0.085 0.000 0.994 63 N HN 0.124 nan 8.380 nan 0.000 0.426 64 F N 1.796 121.741 119.950 -0.009 0.000 2.146 64 F HA -0.044 4.480 4.527 -0.005 0.000 0.298 64 F C 2.431 178.192 175.800 -0.066 0.000 1.096 64 F CA 0.954 58.925 58.000 -0.048 0.000 1.275 64 F CB -0.050 38.960 39.000 0.017 0.000 1.008 64 F HN -0.009 nan 8.300 nan 0.000 0.480 65 Q N -0.256 119.647 119.800 0.173 0.000 2.167 65 Q HA -0.106 4.222 4.340 -0.020 0.000 0.202 65 Q C 2.319 178.345 176.000 0.044 0.000 0.970 65 Q CA 1.483 57.352 55.803 0.110 0.000 0.855 65 Q CB -0.758 28.044 28.738 0.107 0.000 0.911 65 Q HN 0.331 nan 8.270 nan 0.000 0.438 66 S N 1.406 117.118 115.700 0.020 0.000 2.383 66 S HA -0.109 4.349 4.470 -0.020 0.000 0.227 66 S C 1.900 176.484 174.600 -0.026 0.000 1.026 66 S CA 0.830 59.027 58.200 -0.005 0.000 0.981 66 S CB -0.180 63.012 63.200 -0.013 0.000 0.818 66 S HN 0.222 nan 8.310 nan 0.000 0.472 67 L N 1.255 122.442 121.223 -0.060 0.000 2.131 67 L HA 0.206 4.534 4.340 -0.020 0.000 0.206 67 L C 1.773 178.616 176.870 -0.046 0.000 1.087 67 L CA 1.568 56.363 54.840 -0.075 0.000 0.767 67 L CB -0.465 41.510 42.059 -0.140 0.000 0.917 67 L HN 0.256 nan 8.230 nan 0.000 0.441 68 L N -1.784 119.405 121.223 -0.057 0.000 2.253 68 L HA -0.024 4.304 4.340 -0.020 0.000 0.205 68 L C 2.218 179.155 176.870 0.112 0.000 1.078 68 L CA 0.854 55.681 54.840 -0.021 0.000 0.805 68 L CB -0.679 41.201 42.059 -0.298 0.000 0.963 68 L HN 0.142 nan 8.230 nan 0.000 0.459 69 T N -0.164 114.426 114.554 0.061 0.000 2.788 69 T HA -0.144 4.194 4.350 -0.020 0.000 0.268 69 T C 1.922 176.637 174.700 0.024 0.000 1.044 69 T CA 1.782 63.916 62.100 0.056 0.000 1.139 69 T CB -0.128 68.765 68.868 0.042 0.000 0.867 69 T HN 0.407 nan 8.240 nan 0.000 0.454 70 S N 1.121 116.830 115.700 0.015 0.000 2.555 70 S HA 0.060 4.518 4.470 -0.020 0.000 0.230 70 S C 1.516 176.109 174.600 -0.012 0.000 0.978 70 S CA 0.467 58.664 58.200 -0.004 0.000 0.934 70 S CB -0.194 63.002 63.200 -0.007 0.000 0.766 70 S HN 0.478 nan 8.310 nan 0.000 0.533 71 K N 0.760 121.169 120.400 0.014 0.000 2.374 71 K HA 0.320 4.628 4.320 -0.020 0.000 0.196 71 K C 1.095 177.566 176.600 -0.215 0.000 1.023 71 K CA 0.378 56.649 56.287 -0.027 0.000 1.103 71 K CB 0.317 32.890 32.500 0.122 0.000 0.848 71 K HN 0.424 nan 8.250 nan 0.000 0.528 72 G N 0.587 109.271 108.800 -0.194 0.000 2.148 72 G HA2 -0.248 3.700 3.960 -0.020 0.000 0.203 72 G HA3 -0.248 3.700 3.960 -0.020 0.000 0.203 72 G C -0.521 174.158 174.900 -0.367 0.000 0.993 72 G CA -0.556 44.375 45.100 -0.281 0.000 0.661 72 G HN 0.204 nan 8.290 nan 0.000 0.518 73 Y N 1.046 121.312 120.300 -0.057 0.000 2.299 73 Y HA 0.577 5.111 4.550 -0.027 0.000 0.326 73 Y C 1.086 176.990 175.900 0.006 0.000 1.164 73 Y CA 0.026 58.108 58.100 -0.030 0.000 1.234 73 Y CB 1.488 39.920 38.460 -0.047 0.000 1.219 73 Y HN 0.037 nan 8.280 nan 0.000 0.497 74 T N 3.990 118.642 114.554 0.164 0.000 2.794 74 T HA 0.181 4.519 4.350 -0.020 0.000 0.280 74 T C -0.385 174.385 174.700 0.116 0.000 0.987 74 T CA -1.051 61.103 62.100 0.091 0.000 0.993 74 T CB 0.558 69.418 68.868 -0.014 0.000 0.939 74 T HN 0.409 nan 8.240 nan 0.000 0.449 75 K N 4.634 125.089 120.400 0.092 0.000 2.315 75 K HA 0.227 4.535 4.320 -0.020 0.000 0.291 75 K C 0.921 177.385 176.600 -0.226 0.000 1.074 75 K CA -0.295 55.899 56.287 -0.155 0.000 0.936 75 K CB 0.105 32.512 32.500 -0.155 0.000 1.049 75 K HN 0.577 nan 8.250 nan 0.000 0.471 76 L N 2.590 123.619 121.223 -0.323 0.000 2.027 76 L HA -0.054 4.274 4.340 -0.020 0.000 0.206 76 L C 0.626 177.352 176.870 -0.240 0.000 1.074 76 L CA 1.055 55.718 54.840 -0.295 0.000 0.745 76 L CB -0.210 41.586 42.059 -0.438 0.000 0.898 76 L HN 0.548 nan 8.230 nan 0.000 0.433 77 K N -0.324 119.899 120.400 -0.295 0.000 2.572 77 K HA 0.263 4.571 4.320 -0.020 0.000 0.263 77 K C -1.416 175.009 176.600 -0.292 0.000 0.932 77 K CA -0.470 55.680 56.287 -0.227 0.000 0.838 77 K CB 1.342 33.751 32.500 -0.151 0.000 1.366 77 K HN -0.076 nan 8.250 nan 0.000 0.425 78 N N 2.303 120.863 118.700 -0.235 0.000 2.354 78 N HA 0.467 5.195 4.740 -0.020 0.000 0.287 78 N C -1.482 173.928 175.510 -0.168 0.000 1.016 78 N CA -0.270 52.638 53.050 -0.237 0.000 0.871 78 N CB 1.694 40.044 38.487 -0.228 0.000 1.299 78 N HN 0.561 nan 8.380 nan 0.000 0.482 79 T N 4.100 118.555 114.554 -0.166 0.000 2.848 79 T HA 0.505 4.843 4.350 -0.020 0.000 0.285 79 T C -0.089 174.532 174.700 -0.130 0.000 0.995 79 T CA -0.570 61.458 62.100 -0.121 0.000 0.970 79 T CB 0.861 69.668 68.868 -0.103 0.000 0.976 79 T HN 0.538 nan 8.240 nan 0.000 0.441 80 I N 0.394 120.910 120.570 -0.090 0.000 2.582 80 I HA 0.841 4.999 4.170 -0.020 0.000 0.292 80 I C 0.044 176.162 176.117 0.002 0.000 1.066 80 I CA -0.864 60.393 61.300 -0.071 0.000 1.053 80 I CB 2.434 40.391 38.000 -0.072 0.000 1.241 80 I HN 0.661 nan 8.210 nan 0.000 0.421 81 T N 0.008 114.592 114.554 0.051 0.000 2.718 81 T HA 0.437 4.775 4.350 -0.020 0.000 0.267 81 T C 0.659 175.448 174.700 0.149 0.000 0.957 81 T CA -0.440 61.706 62.100 0.077 0.000 1.025 81 T CB 1.434 70.332 68.868 0.051 0.000 1.355 81 T HN 0.588 nan 8.240 nan 0.000 0.572 82 E N 0.675 120.937 120.200 0.102 0.000 2.347 82 E HA 0.016 4.354 4.350 -0.020 0.000 0.196 82 E C 1.880 178.517 176.600 0.061 0.000 1.008 82 E CA 1.669 58.118 56.400 0.082 0.000 0.852 82 E CB -0.328 29.404 29.700 0.054 0.000 0.783 82 E HN 0.891 nan 8.360 nan 0.000 0.505 83 T N -4.056 110.569 114.554 0.117 0.000 3.016 83 T HA 0.358 4.696 4.350 -0.020 0.000 0.271 83 T C 0.751 175.594 174.700 0.238 0.000 0.968 83 T CA -0.264 61.869 62.100 0.054 0.000 0.891 83 T CB 0.388 69.228 68.868 -0.046 0.000 1.149 83 T HN -0.141 nan 8.240 nan 0.000 0.524 84 M N 0.822 120.574 119.600 0.253 0.000 2.572 84 M HA 0.690 5.158 4.480 -0.020 0.000 0.299 84 M C -0.692 175.515 176.300 -0.155 0.000 1.205 84 M CA -0.938 54.400 55.300 0.064 0.000 0.876 84 M CB 2.755 35.360 32.600 0.008 0.000 1.728 84 M HN 0.223 nan 8.290 nan 0.000 0.458 85 G N 1.600 110.190 108.800 -0.350 0.000 2.662 85 G HA2 0.762 4.710 3.960 -0.020 0.000 0.302 85 G HA3 0.762 4.710 3.960 -0.020 0.000 0.302 85 G C -2.490 172.247 174.900 -0.271 0.000 1.389 85 G CA -0.415 44.436 45.100 -0.415 0.000 0.998 85 G HN 0.554 nan 8.290 nan 0.000 0.502 86 L N 1.259 122.344 121.223 -0.230 0.000 2.470 86 L HA 0.800 5.128 4.340 -0.020 0.000 0.268 86 L C -0.557 176.165 176.870 -0.247 0.000 0.964 86 L CA -0.242 54.483 54.840 -0.192 0.000 0.839 86 L CB 2.339 44.321 42.059 -0.128 0.000 1.276 86 L HN 0.509 nan 8.230 nan 0.000 0.403 87 T N 4.027 118.402 114.554 -0.299 0.000 2.861 87 T HA 0.762 5.100 4.350 -0.020 0.000 0.287 87 T C -1.076 173.333 174.700 -0.485 0.000 1.003 87 T CA -0.517 61.322 62.100 -0.435 0.000 0.977 87 T CB 1.894 70.444 68.868 -0.531 0.000 0.996 87 T HN 0.330 nan 8.240 nan 0.000 0.448 88 V N 3.494 123.057 119.914 -0.586 0.000 2.531 88 V HA 0.529 4.637 4.120 -0.020 0.000 0.301 88 V C -1.400 174.287 176.094 -0.678 0.000 1.034 88 V CA -0.966 60.996 62.300 -0.564 0.000 0.865 88 V CB 1.150 32.718 31.823 -0.426 0.000 0.995 88 V HN 0.841 nan 8.190 nan 0.000 0.424 89 Y N 2.495 122.605 120.300 -0.316 0.000 2.468 89 Y HA 0.740 5.284 4.550 -0.009 0.000 0.342 89 Y C 0.150 175.955 175.900 -0.159 0.000 1.021 89 Y CA -0.571 57.397 58.100 -0.220 0.000 1.079 89 Y CB 2.013 40.331 38.460 -0.235 0.000 1.226 89 Y HN 0.706 nan 8.280 nan 0.000 0.460 90 C N 4.080 123.433 119.300 0.089 0.000 2.783 90 C HA 0.588 5.036 4.460 -0.020 0.000 0.312 90 C C -0.612 174.466 174.990 0.146 0.000 1.182 90 C CA -1.076 57.996 59.018 0.089 0.000 1.432 90 C CB 0.166 27.797 27.740 -0.182 0.000 1.933 90 C HN 0.868 nan 8.230 nan 0.000 0.473 91 L N 4.965 126.243 121.223 0.091 0.000 2.559 91 L HA 0.074 4.402 4.340 -0.020 0.000 0.274 91 L C 1.814 178.570 176.870 -0.190 0.000 1.205 91 L CA 0.281 54.978 54.840 -0.238 0.000 0.907 91 L CB 0.382 42.203 42.059 -0.396 0.000 1.153 91 L HN 0.779 nan 8.230 nan 0.000 0.490 92 E N 3.351 123.439 120.200 -0.186 0.000 2.136 92 E HA -0.264 4.073 4.350 -0.020 0.000 0.202 92 E C 1.857 178.362 176.600 -0.158 0.000 1.019 92 E CA 2.072 58.390 56.400 -0.137 0.000 0.819 92 E CB 0.065 29.691 29.700 -0.122 0.000 0.739 92 E HN 0.691 nan 8.360 nan 0.000 0.458 93 K N -0.635 119.608 120.400 -0.262 0.000 2.362 93 K HA -0.121 4.187 4.320 -0.020 0.000 0.200 93 K C 1.511 178.016 176.600 -0.159 0.000 1.046 93 K CA 1.322 57.469 56.287 -0.233 0.000 0.952 93 K CB -0.195 32.142 32.500 -0.272 0.000 0.753 93 K HN 0.154 nan 8.250 nan 0.000 0.466 94 H N 0.534 119.599 119.070 -0.009 0.000 2.563 94 H HA 0.234 4.778 4.556 -0.021 0.000 0.264 94 H C 0.404 175.610 175.328 -0.203 0.000 0.957 94 H CA 0.003 56.015 56.048 -0.060 0.000 1.173 94 H CB 0.086 29.860 29.762 0.021 0.000 1.420 94 H HN 0.104 nan 8.280 nan 0.000 0.551 95 L N 1.550 122.759 121.223 -0.024 0.000 2.371 95 L HA 0.197 4.525 4.340 -0.020 0.000 0.272 95 L C 0.077 176.917 176.870 -0.050 0.000 1.124 95 L CA -0.290 54.523 54.840 -0.045 0.000 0.816 95 L CB 0.851 42.882 42.059 -0.047 0.000 1.129 95 L HN -0.011 nan 8.230 nan 0.000 0.448 96 D N 1.789 122.165 120.400 -0.041 0.000 2.575 96 D HA 0.084 4.711 4.640 -0.020 0.000 0.250 96 D C 0.390 176.688 176.300 -0.003 0.000 1.279 96 D CA -0.419 53.568 54.000 -0.021 0.000 0.925 96 D CB 1.663 42.448 40.800 -0.025 0.000 1.261 96 D HN 0.504 nan 8.370 nan 0.000 0.567 97 Q N 2.661 122.460 119.800 -0.002 0.000 2.181 97 Q HA -0.164 4.164 4.340 -0.020 0.000 0.205 97 Q C 0.686 176.695 176.000 0.014 0.000 0.980 97 Q CA 1.132 56.938 55.803 0.005 0.000 0.862 97 Q CB 0.254 28.992 28.738 -0.000 0.000 0.905 97 Q HN 0.466 nan 8.270 nan 0.000 0.429 98 N N -0.732 117.977 118.700 0.014 0.000 2.381 98 N HA -0.092 4.636 4.740 -0.020 0.000 0.182 98 N C 1.224 176.750 175.510 0.027 0.000 1.025 98 N CA 1.269 54.331 53.050 0.019 0.000 0.888 98 N CB 0.057 38.554 38.487 0.017 0.000 0.965 98 N HN 0.126 nan 8.380 nan 0.000 0.438 99 T N -0.496 114.078 114.554 0.032 0.000 3.043 99 T HA 0.185 4.523 4.350 -0.020 0.000 0.272 99 T C 1.353 176.094 174.700 0.068 0.000 0.990 99 T CA -0.330 61.797 62.100 0.045 0.000 0.897 99 T CB 0.065 68.957 68.868 0.041 0.000 1.111 99 T HN -0.053 nan 8.240 nan 0.000 0.529 100 L N 1.863 123.128 121.223 0.070 0.000 2.093 100 L HA 0.310 4.638 4.340 -0.020 0.000 0.208 100 L C 0.687 177.642 176.870 0.143 0.000 1.085 100 L CA 1.641 56.550 54.840 0.116 0.000 0.755 100 L CB -0.364 41.743 42.059 0.080 0.000 0.904 100 L HN 0.032 nan 8.230 nan 0.000 0.435 101 K N 1.683 122.143 120.400 0.099 0.000 3.451 101 K HA -0.253 4.055 4.320 -0.020 0.000 0.273 101 K C -0.213 176.467 176.600 0.132 0.000 0.944 101 K CA 0.694 57.040 56.287 0.098 0.000 0.734 101 K CB -2.490 30.064 32.500 0.091 0.000 1.437 101 K HN 0.561 nan 8.250 nan 0.000 0.454 102 N N 2.383 121.154 118.700 0.117 0.000 2.452 102 N HA 0.044 4.772 4.740 -0.020 0.000 0.266 102 N C -0.693 174.876 175.510 0.098 0.000 1.175 102 N CA 0.518 53.645 53.050 0.128 0.000 0.945 102 N CB 0.568 39.090 38.487 0.057 0.000 1.063 102 N HN 0.211 nan 8.380 nan 0.000 0.472 103 E N 1.787 122.058 120.200 0.119 0.000 2.304 103 E HA 0.302 4.640 4.350 -0.020 0.000 0.277 103 E C -1.153 175.493 176.600 0.076 0.000 0.898 103 E CA -0.721 55.734 56.400 0.091 0.000 0.764 103 E CB 1.758 31.526 29.700 0.114 0.000 1.216 103 E HN 0.411 nan 8.360 nan 0.000 0.419 104 T N 2.710 117.288 114.554 0.041 0.000 2.861 104 T HA 0.598 4.936 4.350 -0.020 0.000 0.287 104 T C -0.172 174.535 174.700 0.011 0.000 1.003 104 T CA -0.625 61.480 62.100 0.008 0.000 0.977 104 T CB 0.856 69.714 68.868 -0.017 0.000 0.996 104 T HN 0.466 nan 8.240 nan 0.000 0.448 105 I N 0.054 120.622 120.570 -0.003 0.000 2.846 105 I HA 0.776 4.934 4.170 -0.020 0.000 0.307 105 I C -1.269 174.831 176.117 -0.028 0.000 1.053 105 I CA -1.371 59.932 61.300 0.006 0.000 1.050 105 I CB 1.769 39.800 38.000 0.052 0.000 1.239 105 I HN 0.533 nan 8.210 nan 0.000 0.439 106 I N 4.503 125.063 120.570 -0.017 0.000 2.465 106 I HA 0.474 4.632 4.170 -0.020 0.000 0.291 106 I C -0.799 175.309 176.117 -0.015 0.000 1.014 106 I CA -1.001 60.284 61.300 -0.025 0.000 1.093 106 I CB 2.146 40.135 38.000 -0.018 0.000 1.267 106 I HN 0.333 nan 8.210 nan 0.000 0.431 107 V N 4.662 124.563 119.914 -0.022 0.000 2.459 107 V HA 0.463 4.571 4.120 -0.020 0.000 0.295 107 V C -0.046 176.047 176.094 -0.003 0.000 1.029 107 V CA -0.374 61.919 62.300 -0.012 0.000 0.874 107 V CB 1.925 33.735 31.823 -0.021 0.000 0.985 107 V HN 0.724 nan 8.190 nan 0.000 0.438 108 T N 3.662 118.219 114.554 0.004 0.000 2.797 108 T HA 0.395 4.733 4.350 -0.020 0.000 0.279 108 T C 0.746 175.454 174.700 0.014 0.000 0.991 108 T CA -0.323 61.784 62.100 0.012 0.000 0.979 108 T CB 1.688 70.564 68.868 0.012 0.000 0.943 108 T HN 0.613 nan 8.240 nan 0.000 0.444 109 V N -0.937 118.989 119.914 0.020 0.000 3.621 109 V HA 0.303 4.411 4.120 -0.020 0.000 0.263 109 V C 0.335 176.442 176.094 0.022 0.000 1.272 109 V CA -0.098 62.215 62.300 0.021 0.000 1.080 109 V CB -0.209 31.630 31.823 0.027 0.000 0.816 109 V HN 0.809 nan 8.190 nan 0.000 0.451 110 D N 0.483 120.897 120.400 0.024 0.000 2.423 110 D HA 0.216 4.844 4.640 -0.020 0.000 0.235 110 D C 0.364 176.678 176.300 0.022 0.000 1.011 110 D CA 0.066 54.081 54.000 0.024 0.000 0.963 110 D CB 1.553 42.371 40.800 0.029 0.000 1.349 110 D HN 0.172 nan 8.370 nan 0.000 0.508 111 D N -0.589 119.823 120.400 0.021 0.000 2.350 111 D HA -0.197 4.431 4.640 -0.020 0.000 0.216 111 D C 1.003 177.315 176.300 0.021 0.000 0.968 111 D CA 1.086 55.097 54.000 0.019 0.000 0.894 111 D CB -0.107 40.703 40.800 0.016 0.000 0.909 111 D HN 0.365 nan 8.370 nan 0.000 0.520 112 Q N 0.038 119.853 119.800 0.026 0.000 2.360 112 Q HA 0.081 4.409 4.340 -0.020 0.000 0.202 112 Q C 0.071 176.090 176.000 0.032 0.000 0.915 112 Q CA 0.112 55.932 55.803 0.029 0.000 0.943 112 Q CB 0.241 29.000 28.738 0.035 0.000 1.064 112 Q HN 0.407 nan 8.270 nan 0.000 0.511 113 K N 0.026 120.444 120.400 0.029 0.000 3.129 113 K HA -0.213 4.095 4.320 -0.020 0.000 0.273 113 K C 0.617 177.238 176.600 0.036 0.000 1.123 113 K CA 0.650 56.954 56.287 0.029 0.000 0.800 113 K CB -0.915 31.601 32.500 0.026 0.000 1.238 113 K HN 0.139 nan 8.250 nan 0.000 0.492 114 K N 0.192 120.617 120.400 0.041 0.000 2.242 114 K HA 0.080 4.388 4.320 -0.020 0.000 0.200 114 K C 0.505 177.130 176.600 0.041 0.000 1.050 114 K CA 0.470 56.785 56.287 0.047 0.000 0.981 114 K CB 0.497 33.035 32.500 0.063 0.000 0.795 114 K HN 0.083 nan 8.250 nan 0.000 0.477 115 S N -0.464 115.261 115.700 0.041 0.000 2.578 115 S HA 0.679 5.137 4.470 -0.020 0.000 0.301 115 S C 0.199 174.823 174.600 0.040 0.000 1.091 115 S CA -0.284 57.943 58.200 0.045 0.000 1.032 115 S CB 2.070 65.300 63.200 0.050 0.000 1.064 115 S HN 0.504 nan 8.310 nan 0.000 0.508 116 G N 0.489 109.317 108.800 0.047 0.000 2.384 116 G HA2 0.475 4.423 3.960 -0.020 0.000 0.150 116 G HA3 0.475 4.423 3.960 -0.020 0.000 0.150 116 G C -0.419 174.500 174.900 0.033 0.000 1.269 116 G CA 0.032 45.153 45.100 0.034 0.000 1.094 116 G HN 1.300 nan 8.290 nan 0.000 0.467 117 G N -1.257 107.538 108.800 -0.008 0.000 2.488 117 G HA2 0.656 4.604 3.960 -0.020 0.000 0.301 117 G HA3 0.656 4.604 3.960 -0.020 0.000 0.301 117 G C -1.921 172.928 174.900 -0.086 0.000 1.339 117 G CA -0.229 44.843 45.100 -0.045 0.000 0.803 117 G HN 1.096 nan 8.290 nan 0.000 0.482 118 I N -0.156 120.333 120.570 -0.135 0.000 2.619 118 I HA 0.551 4.709 4.170 -0.020 0.000 0.292 118 I C -0.791 175.202 176.117 -0.207 0.000 1.100 118 I CA -1.147 60.074 61.300 -0.133 0.000 1.043 118 I CB 2.512 40.451 38.000 -0.102 0.000 1.239 118 I HN 0.255 nan 8.210 nan 0.000 0.420 119 V N 3.720 123.509 119.914 -0.209 0.000 2.483 119 V HA 0.474 4.582 4.120 -0.020 0.000 0.297 119 V C -0.305 175.682 176.094 -0.179 0.000 1.027 119 V CA -0.426 61.697 62.300 -0.294 0.000 0.855 119 V CB 1.898 33.370 31.823 -0.585 0.000 0.995 119 V HN 0.743 nan 8.190 nan 0.000 0.424 120 T N 3.530 118.044 114.554 -0.067 0.000 2.792 120 T HA 0.613 4.951 4.350 -0.020 0.000 0.280 120 T C -0.224 174.584 174.700 0.179 0.000 0.990 120 T CA -0.327 61.807 62.100 0.057 0.000 0.960 120 T CB 1.424 70.335 68.868 0.072 0.000 0.939 120 T HN 0.674 nan 8.240 nan 0.000 0.439 121 S N 2.671 118.487 115.700 0.192 0.000 2.568 121 S HA 0.923 5.381 4.470 -0.020 0.000 0.293 121 S C -1.105 173.720 174.600 0.376 0.000 1.089 121 S CA -0.872 57.466 58.200 0.229 0.000 0.945 121 S CB 1.150 64.436 63.200 0.142 0.000 1.077 121 S HN 0.722 nan 8.310 nan 0.000 0.485 122 F N -1.537 118.542 119.950 0.215 0.000 2.741 122 F HA 0.744 5.259 4.527 -0.020 0.000 0.311 122 F C -1.116 174.832 175.800 0.246 0.000 1.149 122 F CA -0.795 57.310 58.000 0.175 0.000 0.930 122 F CB 0.998 40.067 39.000 0.115 0.000 1.312 122 F HN 0.357 nan 8.300 nan 0.000 0.450 123 T N 3.320 118.061 114.554 0.312 0.000 2.807 123 T HA 0.747 5.085 4.350 -0.020 0.000 0.279 123 T C -0.640 174.228 174.700 0.279 0.000 0.993 123 T CA -0.508 61.732 62.100 0.234 0.000 0.970 123 T CB 1.254 70.213 68.868 0.152 0.000 0.950 123 T HN 0.764 nan 8.240 nan 0.000 0.441 124 I N -0.171 120.573 120.570 0.291 0.000 2.582 124 I HA 0.535 4.693 4.170 -0.020 0.000 0.292 124 I C -0.716 175.489 176.117 0.146 0.000 1.066 124 I CA -1.470 59.884 61.300 0.090 0.000 1.053 124 I CB 1.347 39.379 38.000 0.054 0.000 1.241 124 I HN 0.748 nan 8.210 nan 0.000 0.421 125 Y N 3.321 123.728 120.300 0.178 0.000 3.589 125 Y HA -0.299 4.238 4.550 -0.022 0.000 0.218 125 Y C 1.092 177.068 175.900 0.127 0.000 1.234 125 Y CA 0.927 59.112 58.100 0.142 0.000 1.576 125 Y CB -2.017 36.525 38.460 0.137 0.000 1.487 125 Y HN 1.048 nan 8.280 nan 0.000 0.616 126 N N -0.735 118.075 118.700 0.183 0.000 2.708 126 N HA -0.211 4.517 4.740 -0.020 0.000 0.251 126 N C -1.031 174.548 175.510 0.114 0.000 1.123 126 N CA 1.647 54.772 53.050 0.126 0.000 0.739 126 N CB -0.131 38.416 38.487 0.099 0.000 1.113 126 N HN 0.406 nan 8.380 nan 0.000 0.561 127 K N 0.563 121.068 120.400 0.175 0.000 2.345 127 K HA 0.383 4.691 4.320 -0.020 0.000 0.255 127 K C -0.193 176.472 176.600 0.108 0.000 0.934 127 K CA -0.639 55.710 56.287 0.103 0.000 0.801 127 K CB 1.820 34.458 32.500 0.229 0.000 1.137 127 K HN 0.204 nan 8.250 nan 0.000 0.424 128 R N 2.292 122.755 120.500 -0.062 0.000 2.229 128 R HA 0.355 4.683 4.340 -0.020 0.000 0.328 128 R C -0.963 175.242 176.300 -0.157 0.000 1.009 128 R CA -0.273 55.804 56.100 -0.038 0.000 0.864 128 R CB 0.336 30.615 30.300 -0.036 0.000 1.085 128 R HN 0.319 nan 8.270 nan 0.000 0.453 129 F N 1.464 121.270 119.950 -0.240 0.000 2.422 129 F HA 0.450 4.966 4.527 -0.019 0.000 0.333 129 F C 0.220 175.871 175.800 -0.248 0.000 1.095 129 F CA -0.190 57.653 58.000 -0.262 0.000 1.038 129 F CB 2.259 40.949 39.000 -0.517 0.000 1.156 129 F HN 0.379 nan 8.300 nan 0.000 0.483 130 S N 2.683 118.343 115.700 -0.066 0.000 2.557 130 S HA 0.663 5.121 4.470 -0.020 0.000 0.291 130 S C -1.410 173.056 174.600 -0.222 0.000 1.116 130 S CA -0.602 57.556 58.200 -0.070 0.000 0.992 130 S CB 0.942 64.070 63.200 -0.119 0.000 1.028 130 S HN 0.318 nan 8.310 nan 0.000 0.484 131 F N 1.388 121.399 119.950 0.102 0.000 2.493 131 F HA 0.507 5.023 4.527 -0.018 0.000 0.329 131 F C 0.655 176.395 175.800 -0.101 0.000 1.126 131 F CA -0.457 57.611 58.000 0.112 0.000 0.937 131 F CB 2.060 41.149 39.000 0.149 0.000 1.146 131 F HN 0.317 nan 8.300 nan 0.000 0.442 132 T N 1.588 116.094 114.554 -0.080 0.000 2.856 132 T HA 0.538 4.876 4.350 -0.020 0.000 0.283 132 T C -0.412 174.085 174.700 -0.339 0.000 1.008 132 T CA -0.557 61.275 62.100 -0.446 0.000 0.997 132 T CB 1.901 70.093 68.868 -1.127 0.000 0.992 132 T HN 0.595 nan 8.240 nan 0.000 0.454 133 T N 1.346 115.742 114.554 -0.264 0.000 2.916 133 T HA 0.797 5.135 4.350 -0.020 0.000 0.292 133 T C -1.039 173.638 174.700 -0.038 0.000 1.055 133 T CA -0.501 61.556 62.100 -0.070 0.000 1.009 133 T CB 1.125 70.004 68.868 0.017 0.000 1.118 133 T HN 0.801 nan 8.240 nan 0.000 0.497 134 S N 2.549 118.364 115.700 0.191 0.000 2.596 134 S HA 0.832 5.290 4.470 -0.020 0.000 0.270 134 S C -1.528 173.191 174.600 0.199 0.000 1.155 134 S CA -1.056 57.279 58.200 0.225 0.000 0.827 134 S CB 2.100 65.577 63.200 0.461 0.000 1.130 134 S HN 0.748 nan 8.310 nan 0.000 0.467 135 R N 0.659 121.251 120.500 0.152 0.000 2.515 135 R HA 0.633 4.961 4.340 -0.020 0.000 0.278 135 R C -2.209 174.153 176.300 0.102 0.000 1.107 135 R CA -0.425 55.739 56.100 0.107 0.000 0.945 135 R CB 1.840 32.173 30.300 0.054 0.000 1.219 135 R HN 0.899 nan 8.270 nan 0.000 0.434 136 M N 2.016 121.678 119.600 0.103 0.000 2.501 136 M HA 0.386 4.854 4.480 -0.020 0.000 0.293 136 M C -0.903 175.440 176.300 0.072 0.000 1.192 136 M CA -0.286 55.067 55.300 0.089 0.000 0.886 136 M CB 2.188 34.853 32.600 0.108 0.000 1.710 136 M HN 0.586 nan 8.290 nan 0.000 0.457 137 S N 1.419 117.155 115.700 0.060 0.000 2.616 137 S HA 0.393 4.851 4.470 -0.020 0.000 0.277 137 S C 0.195 174.819 174.600 0.039 0.000 1.234 137 S CA -0.517 57.718 58.200 0.058 0.000 1.028 137 S CB 0.872 64.109 63.200 0.062 0.000 0.988 137 S HN 0.726 nan 8.310 nan 0.000 0.522 138 D N 1.230 121.654 120.400 0.039 0.000 2.182 138 D HA -0.074 4.554 4.640 -0.020 0.000 0.201 138 D C 1.429 177.732 176.300 0.005 0.000 0.986 138 D CA 1.416 55.425 54.000 0.014 0.000 0.847 138 D CB -0.035 40.781 40.800 0.027 0.000 0.942 138 D HN 0.818 nan 8.370 nan 0.000 0.467 139 E N 0.159 120.371 120.200 0.020 0.000 2.474 139 E HA -0.003 4.335 4.350 -0.020 0.000 0.194 139 E C -0.111 176.497 176.600 0.013 0.000 1.041 139 E CA -0.140 56.270 56.400 0.016 0.000 0.874 139 E CB 0.343 30.058 29.700 0.024 0.000 0.914 139 E HN 0.210 nan 8.360 nan 0.000 0.498 140 D N 1.146 121.555 120.400 0.016 0.000 2.443 140 D HA 0.021 4.649 4.640 -0.020 0.000 0.239 140 D C -0.213 176.092 176.300 0.010 0.000 1.136 140 D CA 0.157 54.168 54.000 0.018 0.000 0.879 140 D CB 1.318 42.133 40.800 0.026 0.000 1.195 140 D HN -0.210 nan 8.370 nan 0.000 0.443 141 V N 2.337 122.259 119.914 0.013 0.000 2.649 141 V HA 0.410 4.518 4.120 -0.020 0.000 0.292 141 V C 0.805 176.909 176.094 0.017 0.000 1.055 141 V CA 0.042 62.349 62.300 0.012 0.000 1.023 141 V CB 1.335 33.165 31.823 0.013 0.000 0.992 141 V HN 0.811 nan 8.190 nan 0.000 0.480 142 T N -0.265 114.299 114.554 0.018 0.000 2.841 142 T HA 0.308 4.646 4.350 -0.020 0.000 0.296 142 T C 0.840 175.558 174.700 0.030 0.000 1.166 142 T CA 0.042 62.157 62.100 0.026 0.000 1.007 142 T CB 1.605 70.491 68.868 0.031 0.000 1.253 142 T HN 0.635 nan 8.240 nan 0.000 0.511 143 S N -0.280 115.442 115.700 0.037 0.000 2.481 143 S HA -0.065 4.392 4.470 -0.020 0.000 0.231 143 S C 1.695 176.326 174.600 0.053 0.000 0.996 143 S CA 1.235 59.459 58.200 0.040 0.000 0.942 143 S CB -1.129 62.094 63.200 0.039 0.000 0.768 143 S HN 1.112 nan 8.310 nan 0.000 0.520 144 T N -1.632 112.960 114.554 0.064 0.000 3.040 144 T HA 0.266 4.604 4.350 -0.020 0.000 0.250 144 T C 0.700 175.429 174.700 0.048 0.000 1.058 144 T CA 0.202 62.345 62.100 0.072 0.000 0.988 144 T CB -0.898 68.036 68.868 0.111 0.000 0.993 144 T HN 0.548 nan 8.240 nan 0.000 0.519 145 N N 1.694 120.412 118.700 0.030 0.000 2.693 145 N HA -0.205 4.523 4.740 -0.020 0.000 0.249 145 N C -0.252 175.253 175.510 -0.008 0.000 1.119 145 N CA 0.922 53.979 53.050 0.012 0.000 0.717 145 N CB -0.953 37.542 38.487 0.014 0.000 1.071 145 N HN 0.856 nan 8.380 nan 0.000 0.555 146 T N -3.011 111.533 114.554 -0.017 0.000 2.910 146 T HA 0.416 4.753 4.350 -0.020 0.000 0.287 146 T C 0.983 175.580 174.700 -0.171 0.000 1.050 146 T CA -0.383 61.645 62.100 -0.120 0.000 1.011 146 T CB 1.727 70.546 68.868 -0.081 0.000 1.195 146 T HN 0.248 nan 8.240 nan 0.000 0.540 147 K N -0.477 119.690 120.400 -0.388 0.000 2.444 147 K HA 0.108 4.416 4.320 -0.020 0.000 0.193 147 K C -0.452 176.049 176.600 -0.165 0.000 1.024 147 K CA -0.237 55.887 56.287 -0.270 0.000 1.077 147 K CB -0.373 31.964 32.500 -0.272 0.000 0.833 147 K HN 0.660 nan 8.250 nan 0.000 0.517 148 Y N 1.180 121.540 120.300 0.100 0.000 2.336 148 Y HA 0.210 4.748 4.550 -0.020 0.000 0.331 148 Y C 0.938 176.935 175.900 0.162 0.000 1.211 148 Y CA -1.005 57.183 58.100 0.147 0.000 1.346 148 Y CB 0.811 39.382 38.460 0.185 0.000 1.271 148 Y HN 0.038 nan 8.280 nan 0.000 0.538 149 A N 3.837 126.889 122.820 0.388 0.000 3.077 149 A HA 0.153 4.461 4.320 -0.020 0.000 0.255 149 A C -1.093 176.700 177.584 0.348 0.000 1.728 149 A CA -0.015 52.214 52.037 0.320 0.000 1.383 149 A CB -1.304 17.877 19.000 0.302 0.000 1.097 149 A HN 0.673 nan 8.150 nan 0.000 0.634 150 Y N 0.451 120.768 120.300 0.027 0.000 2.429 150 Y HA 0.578 5.116 4.550 -0.021 0.000 0.342 150 Y C -0.712 175.182 175.900 -0.009 0.000 1.004 150 Y CA -1.091 56.862 58.100 -0.245 0.000 1.075 150 Y CB 1.447 39.368 38.460 -0.898 0.000 1.214 150 Y HN 0.464 nan 8.280 nan 0.000 0.455 151 D N 2.471 122.528 120.400 -0.572 0.000 2.859 151 D HA 0.103 4.731 4.640 -0.020 0.000 0.223 151 D C 0.382 176.314 176.300 -0.614 0.000 1.218 151 D CA -0.012 53.755 54.000 -0.389 0.000 0.850 151 D CB 2.446 43.171 40.800 -0.126 0.000 1.656 151 D HN 0.744 nan 8.370 nan 0.000 0.484 152 T N 0.774 115.157 114.554 -0.285 0.000 2.962 152 T HA -0.070 4.268 4.350 -0.020 0.000 0.270 152 T C 1.583 176.256 174.700 -0.045 0.000 1.088 152 T CA 0.734 62.768 62.100 -0.111 0.000 1.127 152 T CB -0.025 68.890 68.868 0.078 0.000 0.883 152 T HN 0.367 nan 8.240 nan 0.000 0.493 153 R N 0.555 121.025 120.500 -0.050 0.000 2.189 153 R HA 0.204 4.532 4.340 -0.020 0.000 0.223 153 R C 1.895 178.225 176.300 0.050 0.000 1.092 153 R CA 0.800 56.905 56.100 0.007 0.000 0.989 153 R CB -0.432 29.868 30.300 -0.000 0.000 0.876 153 R HN 0.421 nan 8.270 nan 0.000 0.457 154 L N -0.014 121.170 121.223 -0.065 0.000 2.592 154 L HA 0.096 4.424 4.340 -0.020 0.000 0.227 154 L C 0.294 177.069 176.870 -0.158 0.000 1.127 154 L CA -0.023 54.696 54.840 -0.202 0.000 0.884 154 L CB 0.169 41.970 42.059 -0.430 0.000 1.065 154 L HN -0.014 nan 8.230 nan 0.000 0.457 155 D N -0.647 119.846 120.400 0.155 0.000 2.473 155 D HA 0.055 4.683 4.640 -0.020 0.000 0.226 155 D C 0.144 176.729 176.300 0.475 0.000 1.089 155 D CA -0.437 53.837 54.000 0.457 0.000 0.883 155 D CB 0.709 41.830 40.800 0.535 0.000 1.029 155 D HN -0.029 nan 8.370 nan 0.000 0.517 156 Y N 1.202 121.612 120.300 0.183 0.000 2.462 156 Y HA 0.004 4.543 4.550 -0.019 0.000 0.293 156 Y C 2.262 178.180 175.900 0.030 0.000 1.195 156 Y CA -0.001 58.141 58.100 0.069 0.000 1.276 156 Y CB -0.254 38.219 38.460 0.021 0.000 1.082 156 Y HN 0.362 nan 8.280 nan 0.000 0.514 157 S N -1.218 114.597 115.700 0.192 0.000 2.524 157 S HA 0.051 4.509 4.470 -0.020 0.000 0.216 157 S C 0.947 175.566 174.600 0.031 0.000 0.987 157 S CA -0.051 58.157 58.200 0.013 0.000 0.909 157 S CB -0.091 63.034 63.200 -0.126 0.000 0.781 157 S HN 0.250 nan 8.310 nan 0.000 0.521 158 K N 1.640 122.098 120.400 0.096 0.000 3.129 158 K HA 0.334 4.642 4.320 -0.020 0.000 0.224 158 K C -0.536 176.054 176.600 -0.015 0.000 1.249 158 K CA -0.145 56.177 56.287 0.058 0.000 1.177 158 K CB 0.441 33.016 32.500 0.124 0.000 1.393 158 K HN 0.268 nan 8.250 nan 0.000 0.459 159 K N 0.307 120.667 120.400 -0.067 0.000 2.350 159 K HA 0.202 4.510 4.320 -0.020 0.000 0.241 159 K C 0.048 176.593 176.600 -0.092 0.000 0.994 159 K CA -0.792 55.420 56.287 -0.125 0.000 0.839 159 K CB 1.564 33.927 32.500 -0.229 0.000 1.244 159 K HN -0.049 nan 8.250 nan 0.000 0.443 160 D N 0.747 121.094 120.400 -0.089 0.000 2.178 160 D HA -0.146 4.482 4.640 -0.020 0.000 0.201 160 D C 0.046 176.301 176.300 -0.075 0.000 0.980 160 D CA 1.660 55.618 54.000 -0.070 0.000 0.842 160 D CB 0.176 40.939 40.800 -0.062 0.000 0.948 160 D HN 0.432 nan 8.370 nan 0.000 0.472 161 D N 0.583 120.929 120.400 -0.089 0.000 2.460 161 D HA 0.174 4.802 4.640 -0.020 0.000 0.268 161 D C -2.466 173.773 176.300 -0.101 0.000 1.153 161 D CA -2.054 51.893 54.000 -0.087 0.000 0.929 161 D CB 1.027 41.782 40.800 -0.075 0.000 1.015 161 D HN -0.058 nan 8.370 nan 0.000 0.502 162 P HA 0.151 nan 4.420 nan 0.000 0.274 162 P C -0.071 177.154 177.300 -0.124 0.000 1.231 162 P CA -0.421 62.614 63.100 -0.108 0.000 0.790 162 P CB 0.944 32.574 31.700 -0.117 0.000 0.951 163 S N 0.911 116.554 115.700 -0.096 0.000 2.576 163 S HA -0.005 4.453 4.470 -0.020 0.000 0.272 163 S C 1.217 175.633 174.600 -0.306 0.000 1.352 163 S CA -0.281 57.832 58.200 -0.145 0.000 1.021 163 S CB 0.100 63.260 63.200 -0.067 0.000 0.887 163 S HN 0.477 nan 8.310 nan 0.000 0.542 164 D N 0.107 120.236 120.400 -0.451 0.000 2.162 164 D HA 0.044 4.672 4.640 -0.020 0.000 0.203 164 D C -0.271 175.382 176.300 -1.078 0.000 0.967 164 D CA 1.277 54.796 54.000 -0.801 0.000 0.840 164 D CB 0.136 40.312 40.800 -1.040 0.000 0.972 164 D HN 0.422 nan 8.370 nan 0.000 0.482 165 F N 0.477 120.108 119.950 -0.531 0.000 2.536 165 F HA 0.403 4.920 4.527 -0.017 0.000 0.322 165 F C -0.619 174.804 175.800 -0.627 0.000 1.144 165 F CA -1.029 56.593 58.000 -0.630 0.000 0.924 165 F CB 1.587 40.125 39.000 -0.771 0.000 1.181 165 F HN -0.362 nan 8.300 nan 0.000 0.438 166 L N 4.125 124.953 121.223 -0.659 0.000 2.385 166 L HA 0.653 4.981 4.340 -0.020 0.000 0.273 166 L C -1.133 175.275 176.870 -0.772 0.000 0.990 166 L CA -0.413 54.111 54.840 -0.526 0.000 0.821 166 L CB 1.625 43.476 42.059 -0.346 0.000 1.279 166 L HN 0.405 nan 8.230 nan 0.000 0.412 167 F N 1.474 121.428 119.950 0.007 0.000 2.565 167 F HA 0.538 5.055 4.527 -0.016 0.000 0.313 167 F C -0.882 175.115 175.800 0.328 0.000 1.091 167 F CA -0.545 57.561 58.000 0.175 0.000 0.915 167 F CB 2.271 41.227 39.000 -0.072 0.000 1.208 167 F HN 0.378 nan 8.300 nan 0.000 0.453 168 W N 6.678 128.183 121.300 0.342 0.000 2.647 168 W HA 0.701 5.348 4.660 -0.021 0.000 0.328 168 W C -1.712 174.914 176.519 0.180 0.000 1.018 168 W CA -1.672 55.739 57.345 0.110 0.000 1.245 168 W CB 1.587 30.872 29.460 -0.291 0.000 1.356 168 W HN 0.529 nan 8.180 nan 0.000 0.443 169 I N 4.233 125.120 120.570 0.528 0.000 2.582 169 I HA 0.996 5.154 4.170 -0.020 0.000 0.292 169 I C 0.117 176.443 176.117 0.347 0.000 1.066 169 I CA -0.772 60.779 61.300 0.418 0.000 1.053 169 I CB 1.948 40.172 38.000 0.373 0.000 1.241 169 I HN 0.547 nan 8.210 nan 0.000 0.421 170 G N 3.465 112.443 108.800 0.296 0.000 2.369 170 G HA2 0.056 4.004 3.960 -0.020 0.000 0.295 170 G HA3 0.056 4.004 3.960 -0.020 0.000 0.295 170 G C -2.134 172.886 174.900 0.199 0.000 1.298 170 G CA -0.774 44.463 45.100 0.228 0.000 0.940 170 G HN 0.882 nan 8.290 nan 0.000 0.536 171 D N 0.480 120.967 120.400 0.145 0.000 2.352 171 D HA 0.365 4.993 4.640 -0.020 0.000 0.245 171 D C 1.655 178.036 176.300 0.135 0.000 1.224 171 D CA -0.429 53.640 54.000 0.115 0.000 0.879 171 D CB 0.641 41.459 40.800 0.029 0.000 1.057 171 D HN 0.352 nan 8.370 nan 0.000 0.491 172 L N 3.362 124.658 121.223 0.120 0.000 2.610 172 L HA 0.037 4.365 4.340 -0.020 0.000 0.232 172 L C 0.951 177.942 176.870 0.202 0.000 1.149 172 L CA -0.090 54.826 54.840 0.128 0.000 0.872 172 L CB -0.601 41.406 42.059 -0.087 0.000 0.992 172 L HN 0.488 nan 8.230 nan 0.000 0.447 173 N N -0.543 118.260 118.700 0.172 0.000 2.782 173 N HA -0.165 4.563 4.740 -0.020 0.000 0.251 173 N C -0.524 175.162 175.510 0.294 0.000 1.101 173 N CA 0.410 53.575 53.050 0.192 0.000 0.764 173 N CB -1.161 37.428 38.487 0.169 0.000 1.122 173 N HN 0.049 nan 8.380 nan 0.000 0.561 174 V N 1.164 121.224 119.914 0.244 0.000 2.465 174 V HA 0.569 4.677 4.120 -0.020 0.000 0.279 174 V C 0.736 176.954 176.094 0.208 0.000 1.045 174 V CA -0.260 62.180 62.300 0.234 0.000 0.938 174 V CB 1.636 33.475 31.823 0.026 0.000 0.986 174 V HN 0.111 nan 8.190 nan 0.000 0.467 175 R N 2.706 123.345 120.500 0.232 0.000 2.922 175 R HA 0.630 4.958 4.340 -0.020 0.000 0.256 175 R C -1.290 175.139 176.300 0.216 0.000 1.138 175 R CA -0.910 55.314 56.100 0.207 0.000 0.995 175 R CB 1.853 32.259 30.300 0.176 0.000 1.226 175 R HN 0.383 nan 8.270 nan 0.000 0.481 176 V N 1.584 121.614 119.914 0.194 0.000 2.385 176 V HA 0.129 4.236 4.120 -0.020 0.000 0.269 176 V C 0.615 176.801 176.094 0.152 0.000 1.043 176 V CA -0.165 62.256 62.300 0.201 0.000 0.906 176 V CB 0.980 32.890 31.823 0.146 0.000 0.995 176 V HN 0.625 nan 8.190 nan 0.000 0.467 177 E N 3.687 124.007 120.200 0.199 0.000 2.028 177 E HA 0.359 4.697 4.350 -0.020 0.000 0.275 177 E C -0.041 176.611 176.600 0.087 0.000 1.171 177 E CA 0.005 56.497 56.400 0.153 0.000 1.186 177 E CB 0.365 30.178 29.700 0.188 0.000 1.256 177 E HN 0.791 nan 8.360 nan 0.000 0.474 178 T N 1.309 115.833 114.554 -0.050 0.000 2.731 178 T HA 0.242 4.580 4.350 -0.020 0.000 0.300 178 T C -1.198 173.421 174.700 -0.135 0.000 1.283 178 T CA -0.895 61.081 62.100 -0.207 0.000 1.005 178 T CB 0.743 69.222 68.868 -0.648 0.000 1.420 178 T HN 0.531 nan 8.240 nan 0.000 0.503 179 N N 0.885 119.503 118.700 -0.136 0.000 2.467 179 N HA 0.535 5.263 4.740 -0.020 0.000 0.262 179 N C 1.256 176.705 175.510 -0.102 0.000 1.234 179 N CA 0.106 53.101 53.050 -0.092 0.000 0.952 179 N CB 0.760 39.203 38.487 -0.073 0.000 1.158 179 N HN 0.646 nan 8.380 nan 0.000 0.463 180 A N 0.785 123.547 122.820 -0.097 0.000 1.933 180 A HA -0.144 4.164 4.320 -0.020 0.000 0.218 180 A C 1.926 179.437 177.584 -0.121 0.000 1.175 180 A CA 1.798 53.758 52.037 -0.127 0.000 0.628 180 A CB -1.433 17.495 19.000 -0.119 0.000 0.814 180 A HN 0.827 nan 8.150 nan 0.000 0.444 181 T N -1.258 113.250 114.554 -0.076 0.000 2.708 181 T HA -0.168 4.170 4.350 -0.020 0.000 0.266 181 T C 1.929 176.608 174.700 -0.035 0.000 1.037 181 T CA 1.833 63.902 62.100 -0.052 0.000 1.146 181 T CB -0.464 68.389 68.868 -0.025 0.000 0.865 181 T HN 0.742 nan 8.240 nan 0.000 0.435 182 H N 1.578 120.566 119.070 -0.137 0.000 2.357 182 H HA 0.184 4.728 4.556 -0.019 0.000 0.301 182 H C 2.246 177.482 175.328 -0.153 0.000 1.082 182 H CA 1.411 57.373 56.048 -0.143 0.000 1.342 182 H CB -0.629 29.017 29.762 -0.194 0.000 1.389 182 H HN 0.308 nan 8.280 nan 0.000 0.511 183 A N 0.593 123.260 122.820 -0.254 0.000 1.877 183 A HA -0.175 4.133 4.320 -0.020 0.000 0.216 183 A C 2.283 179.682 177.584 -0.310 0.000 1.186 183 A CA 2.004 53.855 52.037 -0.310 0.000 0.620 183 A CB -0.506 18.328 19.000 -0.277 0.000 0.822 183 A HN 0.391 nan 8.150 nan 0.000 0.443 184 K N 0.265 120.501 120.400 -0.273 0.000 2.097 184 K HA -0.072 4.236 4.320 -0.020 0.000 0.206 184 K C 2.221 178.721 176.600 -0.167 0.000 1.049 184 K CA 1.748 57.883 56.287 -0.253 0.000 0.933 184 K CB -0.584 31.795 32.500 -0.201 0.000 0.717 184 K HN 0.346 nan 8.250 nan 0.000 0.442 185 S N -0.072 115.541 115.700 -0.146 0.000 2.359 185 S HA -0.078 4.380 4.470 -0.020 0.000 0.224 185 S C 1.806 176.336 174.600 -0.118 0.000 1.035 185 S CA 1.367 59.506 58.200 -0.101 0.000 1.018 185 S CB -0.296 62.868 63.200 -0.060 0.000 0.876 185 S HN 0.391 nan 8.310 nan 0.000 0.448 186 L N 0.944 122.045 121.223 -0.203 0.000 2.083 186 L HA -0.057 4.271 4.340 -0.020 0.000 0.209 186 L C 2.469 179.295 176.870 -0.073 0.000 1.083 186 L CA 0.829 55.583 54.840 -0.143 0.000 0.752 186 L CB -0.602 41.349 42.059 -0.181 0.000 0.899 186 L HN 0.230 nan 8.230 nan 0.000 0.433 187 V N -0.174 119.673 119.914 -0.112 0.000 2.295 187 V HA -0.300 3.808 4.120 -0.020 0.000 0.246 187 V C 2.066 178.158 176.094 -0.002 0.000 1.049 187 V CA 1.989 64.250 62.300 -0.065 0.000 1.024 187 V CB -0.517 31.208 31.823 -0.163 0.000 0.648 187 V HN 0.433 nan 8.190 nan 0.000 0.447 188 D N -0.298 120.092 120.400 -0.018 0.000 2.218 188 D HA -0.162 4.466 4.640 -0.020 0.000 0.204 188 D C 2.194 178.505 176.300 0.019 0.000 0.976 188 D CA 1.050 55.057 54.000 0.013 0.000 0.853 188 D CB -0.204 40.597 40.800 0.002 0.000 0.939 188 D HN 0.555 nan 8.370 nan 0.000 0.481 189 Q N -0.105 119.700 119.800 0.009 0.000 2.403 189 Q HA 0.033 4.361 4.340 -0.020 0.000 0.203 189 Q C 0.052 176.071 176.000 0.032 0.000 0.932 189 Q CA -0.162 55.652 55.803 0.018 0.000 0.945 189 Q CB 0.100 28.845 28.738 0.012 0.000 1.045 189 Q HN 0.074 nan 8.270 nan 0.000 0.511 190 N N 1.518 120.243 118.700 0.042 0.000 2.721 190 N HA -0.193 4.535 4.740 -0.020 0.000 0.249 190 N C -1.043 174.504 175.510 0.061 0.000 1.072 190 N CA 0.333 53.421 53.050 0.062 0.000 0.710 190 N CB -1.076 37.450 38.487 0.065 0.000 0.993 190 N HN 0.177 nan 8.380 nan 0.000 0.547 191 N N 0.997 119.728 118.700 0.052 0.000 3.034 191 N HA 0.138 4.866 4.740 -0.020 0.000 0.265 191 N C 1.156 176.719 175.510 0.089 0.000 1.166 191 N CA -0.421 52.662 53.050 0.056 0.000 1.081 191 N CB -0.066 38.446 38.487 0.041 0.000 1.378 191 N HN 0.235 nan 8.380 nan 0.000 0.520 192 I N 0.623 121.254 120.570 0.103 0.000 2.252 192 I HA -0.171 3.987 4.170 -0.020 0.000 0.245 192 I C 1.221 177.387 176.117 0.082 0.000 1.102 192 I CA 0.977 62.372 61.300 0.159 0.000 1.385 192 I CB -0.525 37.537 38.000 0.103 0.000 1.064 192 I HN 0.333 nan 8.210 nan 0.000 0.414 193 D N 0.856 121.265 120.400 0.014 0.000 2.178 193 D HA -0.086 4.542 4.640 -0.020 0.000 0.202 193 D C 2.277 178.577 176.300 -0.000 0.000 0.974 193 D CA 1.351 55.332 54.000 -0.031 0.000 0.841 193 D CB -0.375 40.403 40.800 -0.036 0.000 0.953 193 D HN 0.353 nan 8.370 nan 0.000 0.478 194 G N 0.728 109.555 108.800 0.044 0.000 2.422 194 G HA2 -0.205 3.743 3.960 -0.020 0.000 0.218 194 G HA3 -0.205 3.743 3.960 -0.020 0.000 0.218 194 G C 1.558 176.552 174.900 0.157 0.000 1.146 194 G CA 0.362 45.504 45.100 0.070 0.000 0.769 194 G HN 0.229 nan 8.290 nan 0.000 0.547 195 L N -0.100 121.254 121.223 0.218 0.000 2.131 195 L HA 0.269 4.597 4.340 -0.020 0.000 0.206 195 L C 2.580 179.704 176.870 0.424 0.000 1.087 195 L CA 1.557 56.620 54.840 0.372 0.000 0.767 195 L CB -0.373 41.865 42.059 0.299 0.000 0.917 195 L HN 0.217 nan 8.230 nan 0.000 0.441 196 M N -0.138 119.610 119.600 0.246 0.000 2.346 196 M HA -0.105 4.363 4.480 -0.020 0.000 0.263 196 M C 2.080 178.366 176.300 -0.024 0.000 1.064 196 M CA 1.634 56.945 55.300 0.018 0.000 1.083 196 M CB -0.688 31.756 32.600 -0.260 0.000 1.399 196 M HN 0.314 nan 8.290 nan 0.000 0.435 197 A N -1.090 121.668 122.820 -0.102 0.000 2.076 197 A HA -0.147 4.161 4.320 -0.020 0.000 0.220 197 A C 1.689 179.034 177.584 -0.398 0.000 1.160 197 A CA 1.539 53.394 52.037 -0.305 0.000 0.653 197 A CB -1.121 17.610 19.000 -0.449 0.000 0.801 197 A HN 0.590 nan 8.150 nan 0.000 0.455 198 F N -0.503 119.497 119.950 0.085 0.000 2.749 198 F HA 0.160 4.674 4.527 -0.021 0.000 0.300 198 F C 0.756 176.618 175.800 0.104 0.000 1.103 198 F CA -0.407 57.649 58.000 0.094 0.000 1.342 198 F CB -0.054 39.012 39.000 0.110 0.000 1.098 198 F HN 0.166 nan 8.300 nan 0.000 0.586 199 D N 0.505 121.045 120.400 0.234 0.000 2.443 199 D HA -0.033 4.595 4.640 -0.020 0.000 0.239 199 D C 0.967 177.321 176.300 0.090 0.000 1.136 199 D CA 0.352 54.465 54.000 0.189 0.000 0.879 199 D CB 0.853 41.737 40.800 0.141 0.000 1.195 199 D HN 0.205 nan 8.370 nan 0.000 0.443 200 Q N 1.929 121.782 119.800 0.087 0.000 2.451 200 Q HA 0.020 4.348 4.340 -0.020 0.000 0.206 200 Q C 1.459 177.345 176.000 -0.189 0.000 0.947 200 Q CA -0.158 55.653 55.803 0.014 0.000 0.937 200 Q CB 0.137 28.968 28.738 0.155 0.000 1.025 200 Q HN 0.560 nan 8.270 nan 0.000 0.511 201 L N 1.901 123.015 121.223 -0.181 0.000 2.042 201 L HA -0.239 4.089 4.340 -0.020 0.000 0.210 201 L C 2.127 178.870 176.870 -0.213 0.000 1.076 201 L CA 1.972 56.649 54.840 -0.271 0.000 0.749 201 L CB -0.324 41.585 42.059 -0.251 0.000 0.893 201 L HN 0.132 nan 8.230 nan 0.000 0.432 202 K N -0.942 119.373 120.400 -0.142 0.000 2.148 202 K HA -0.185 4.123 4.320 -0.020 0.000 0.204 202 K C 1.921 178.466 176.600 -0.091 0.000 1.050 202 K CA 1.459 57.681 56.287 -0.107 0.000 0.942 202 K CB -0.408 32.041 32.500 -0.085 0.000 0.724 202 K HN 0.299 nan 8.250 nan 0.000 0.446 203 K N 0.944 121.293 120.400 -0.084 0.000 2.057 203 K HA -0.052 4.256 4.320 -0.020 0.000 0.206 203 K C 2.461 179.022 176.600 -0.065 0.000 1.050 203 K CA 1.250 57.515 56.287 -0.036 0.000 0.935 203 K CB -0.307 32.218 32.500 0.042 0.000 0.715 203 K HN 0.275 nan 8.250 nan 0.000 0.439 204 A N 2.249 124.925 122.820 -0.239 0.000 1.908 204 A HA -0.229 4.079 4.320 -0.020 0.000 0.218 204 A C 1.924 179.434 177.584 -0.122 0.000 1.181 204 A CA 1.726 53.613 52.037 -0.250 0.000 0.627 204 A CB -0.364 18.335 19.000 -0.501 0.000 0.818 204 A HN 0.227 nan 8.150 nan 0.000 0.445 205 K N -0.401 119.932 120.400 -0.111 0.000 2.148 205 K HA -0.120 4.188 4.320 -0.020 0.000 0.204 205 K C 1.862 178.422 176.600 -0.067 0.000 1.050 205 K CA 1.414 57.651 56.287 -0.083 0.000 0.942 205 K CB -0.150 32.308 32.500 -0.069 0.000 0.724 205 K HN 0.628 nan 8.250 nan 0.000 0.446 206 E N 1.057 121.226 120.200 -0.052 0.000 2.153 206 E HA -0.174 4.164 4.350 -0.020 0.000 0.194 206 E C 1.430 178.017 176.600 -0.023 0.000 0.988 206 E CA 0.885 57.267 56.400 -0.031 0.000 0.811 206 E CB 0.092 29.782 29.700 -0.016 0.000 0.746 206 E HN 0.322 nan 8.360 nan 0.000 0.466 207 Q N 0.320 120.109 119.800 -0.019 0.000 2.373 207 Q HA 0.000 4.328 4.340 -0.020 0.000 0.206 207 Q C -0.283 175.688 176.000 -0.049 0.000 0.942 207 Q CA 0.102 55.899 55.803 -0.009 0.000 0.953 207 Q CB 0.410 29.170 28.738 0.037 0.000 1.022 207 Q HN -0.008 nan 8.270 nan 0.000 0.502 208 K N -0.359 119.994 120.400 -0.078 0.000 3.230 208 K HA -0.170 4.138 4.320 -0.020 0.000 0.285 208 K C -0.618 175.836 176.600 -0.243 0.000 1.196 208 K CA 0.693 56.915 56.287 -0.108 0.000 0.838 208 K CB -2.342 30.124 32.500 -0.057 0.000 1.262 208 K HN 0.319 nan 8.250 nan 0.000 0.492 209 L N 0.013 121.023 121.223 -0.355 0.000 2.343 209 L HA 0.462 4.790 4.340 -0.020 0.000 0.275 209 L C 1.092 177.532 176.870 -0.716 0.000 1.056 209 L CA -0.936 53.385 54.840 -0.866 0.000 0.804 209 L CB 0.282 41.926 42.059 -0.691 0.000 1.203 209 L HN 0.162 nan 8.230 nan 0.000 0.440 210 F N -0.071 119.245 119.950 -1.056 0.000 3.091 210 F HA -0.230 4.285 4.527 -0.019 0.000 0.288 210 F C 0.633 176.442 175.800 0.016 0.000 0.907 210 F CA 0.265 57.971 58.000 -0.490 0.000 1.028 210 F CB -1.492 37.195 39.000 -0.522 0.000 1.022 210 F HN 0.586 nan 8.300 nan 0.000 0.665 211 D N 1.057 121.521 120.400 0.107 0.000 2.434 211 D HA 0.362 4.990 4.640 -0.020 0.000 0.252 211 D C 1.237 177.623 176.300 0.144 0.000 1.185 211 D CA 1.815 55.870 54.000 0.093 0.000 0.886 211 D CB 0.739 41.554 40.800 0.026 0.000 1.148 211 D HN 0.619 nan 8.370 nan 0.000 0.483 212 G N 3.084 111.906 108.800 0.037 0.000 2.179 212 G HA2 -0.286 3.662 3.960 -0.020 0.000 0.260 212 G HA3 -0.286 3.662 3.960 -0.020 0.000 0.260 212 G C 0.008 174.806 174.900 -0.170 0.000 0.977 212 G CA 0.118 45.166 45.100 -0.087 0.000 0.641 212 G HN 0.466 nan 8.290 nan 0.000 0.533 213 W N 0.891 122.127 121.300 -0.106 0.000 2.315 213 W HA 0.642 5.289 4.660 -0.021 0.000 0.316 213 W C 0.519 176.880 176.519 -0.263 0.000 1.211 213 W CA -0.064 57.188 57.345 -0.156 0.000 1.201 213 W CB 1.272 30.708 29.460 -0.039 0.000 1.184 213 W HN 0.043 nan 8.180 nan 0.000 0.544 214 T N 2.575 116.975 114.554 -0.257 0.000 2.823 214 T HA 0.263 4.601 4.350 -0.020 0.000 0.279 214 T C -0.907 173.604 174.700 -0.314 0.000 0.998 214 T CA -0.797 61.058 62.100 -0.408 0.000 0.994 214 T CB 1.548 69.938 68.868 -0.796 0.000 0.960 214 T HN 0.357 nan 8.240 nan 0.000 0.448 215 E N 2.904 123.025 120.200 -0.132 0.000 2.175 215 E HA 0.412 4.750 4.350 -0.020 0.000 0.278 215 E C -2.402 174.223 176.600 0.042 0.000 0.969 215 E CA -2.420 53.964 56.400 -0.028 0.000 0.796 215 E CB 0.876 30.558 29.700 -0.030 0.000 1.104 215 E HN 0.248 nan 8.360 nan 0.000 0.395 216 P HA -0.107 nan 4.420 nan 0.000 0.267 216 P C -0.998 176.386 177.300 0.140 0.000 1.201 216 P CA 0.072 63.221 63.100 0.082 0.000 0.775 216 P CB 0.364 31.965 31.700 -0.166 0.000 0.854 217 Q N 1.323 121.204 119.800 0.135 0.000 2.283 217 Q HA 0.060 4.388 4.340 -0.020 0.000 0.301 217 Q C -1.015 175.067 176.000 0.136 0.000 1.063 217 Q CA 0.066 55.921 55.803 0.086 0.000 0.952 217 Q CB 0.199 28.972 28.738 0.058 0.000 1.166 217 Q HN 0.166 nan 8.270 nan 0.000 0.381 218 V N 4.929 124.794 119.914 -0.082 0.000 2.383 218 V HA 0.141 4.249 4.120 -0.020 0.000 0.275 218 V C 0.996 176.890 176.094 -0.333 0.000 1.036 218 V CA 0.353 62.412 62.300 -0.403 0.000 0.889 218 V CB 1.100 32.393 31.823 -0.883 0.000 0.985 218 V HN 1.052 nan 8.190 nan 0.000 0.459 219 T N 0.697 115.139 114.554 -0.187 0.000 3.040 219 T HA 0.292 4.630 4.350 -0.020 0.000 0.266 219 T C 0.120 174.882 174.700 0.104 0.000 1.005 219 T CA -0.163 61.934 62.100 -0.006 0.000 0.906 219 T CB -0.201 68.723 68.868 0.094 0.000 1.082 219 T HN 0.360 nan 8.240 nan 0.000 0.531 220 F N 1.183 121.208 119.950 0.124 0.000 2.440 220 F HA 0.799 5.318 4.527 -0.014 0.000 0.328 220 F C 0.180 176.232 175.800 0.420 0.000 1.070 220 F CA -1.801 56.318 58.000 0.200 0.000 1.011 220 F CB 0.917 39.993 39.000 0.127 0.000 1.226 220 F HN -0.307 nan 8.300 nan 0.000 0.491 221 K N 1.335 122.037 120.400 0.504 0.000 2.180 221 K HA 0.256 4.564 4.320 -0.020 0.000 0.251 221 K C -2.462 174.318 176.600 0.300 0.000 1.014 221 K CA -1.373 55.145 56.287 0.384 0.000 0.913 221 K CB -0.097 32.600 32.500 0.329 0.000 1.008 221 K HN 0.353 nan 8.250 nan 0.000 0.490 222 P HA -0.100 nan 4.420 nan 0.000 0.264 222 P C 0.248 177.628 177.300 0.133 0.000 1.179 222 P CA 0.519 63.196 63.100 -0.705 0.000 0.763 222 P CB 0.382 31.591 31.700 -0.819 0.000 0.806 223 T N -0.385 114.309 114.554 0.233 0.000 3.144 223 T HA 0.169 4.507 4.350 -0.020 0.000 0.249 223 T C -0.142 174.920 174.700 0.603 0.000 1.089 223 T CA 0.108 62.523 62.100 0.525 0.000 0.989 223 T CB -0.653 68.499 68.868 0.473 0.000 0.992 223 T HN 0.424 nan 8.240 nan 0.000 0.540 224 Y N 0.277 120.661 120.300 0.140 0.000 2.592 224 Y HA 0.519 5.056 4.550 -0.021 0.000 0.334 224 Y C -1.570 174.223 175.900 -0.177 0.000 1.136 224 Y CA -1.644 56.412 58.100 -0.073 0.000 1.042 224 Y CB 1.543 39.909 38.460 -0.156 0.000 1.325 224 Y HN -0.016 nan 8.280 nan 0.000 0.457 225 K N 4.538 124.495 120.400 -0.739 0.000 2.206 225 K HA 0.522 4.830 4.320 -0.020 0.000 0.264 225 K C -1.917 174.333 176.600 -0.584 0.000 0.967 225 K CA -0.386 55.300 56.287 -1.002 0.000 0.844 225 K CB 0.695 32.312 32.500 -1.472 0.000 1.099 225 K HN 0.573 nan 8.250 nan 0.000 0.441 226 F N 2.290 122.124 119.950 -0.193 0.000 2.470 226 F HA 0.364 4.882 4.527 -0.015 0.000 0.329 226 F C 0.369 176.109 175.800 -0.100 0.000 1.072 226 F CA -0.730 57.168 58.000 -0.170 0.000 0.989 226 F CB 1.499 40.406 39.000 -0.156 0.000 1.193 226 F HN 0.282 nan 8.300 nan 0.000 0.481 227 K N 3.280 123.755 120.400 0.125 0.000 2.349 227 K HA 0.215 4.523 4.320 -0.020 0.000 0.288 227 K C -2.480 174.182 176.600 0.102 0.000 1.058 227 K CA -1.577 54.758 56.287 0.080 0.000 0.953 227 K CB 0.158 32.685 32.500 0.045 0.000 0.997 227 K HN 0.136 nan 8.250 nan 0.000 0.477 228 P HA -0.102 nan 4.420 nan 0.000 0.264 228 P C -0.593 176.740 177.300 0.055 0.000 1.179 228 P CA 0.564 63.720 63.100 0.094 0.000 0.763 228 P CB 0.304 32.060 31.700 0.094 0.000 0.806 229 N N -2.006 116.717 118.700 0.039 0.000 2.936 229 N HA -0.191 4.537 4.740 -0.020 0.000 0.236 229 N C 0.125 175.620 175.510 -0.025 0.000 0.930 229 N CA 1.594 54.648 53.050 0.006 0.000 0.966 229 N CB -1.996 36.499 38.487 0.014 0.000 1.090 229 N HN 0.636 nan 8.380 nan 0.000 0.592 230 T N -3.660 110.879 114.554 -0.026 0.000 2.905 230 T HA 0.456 4.794 4.350 -0.020 0.000 0.283 230 T C -0.340 174.300 174.700 -0.099 0.000 1.031 230 T CA -0.758 61.321 62.100 -0.035 0.000 1.002 230 T CB 1.992 70.865 68.868 0.008 0.000 1.200 230 T HN 0.004 nan 8.240 nan 0.000 0.560 231 D N 0.288 120.641 120.400 -0.079 0.000 2.501 231 D HA 0.171 4.799 4.640 -0.020 0.000 0.226 231 D C -0.313 176.035 176.300 0.080 0.000 1.198 231 D CA -0.041 53.891 54.000 -0.112 0.000 0.830 231 D CB 0.577 41.313 40.800 -0.106 0.000 1.014 231 D HN 0.613 nan 8.370 nan 0.000 0.496 232 E N 0.662 120.924 120.200 0.103 0.000 2.200 232 E HA 0.177 4.515 4.350 -0.020 0.000 0.283 232 E C -0.541 176.045 176.600 -0.023 0.000 1.015 232 E CA -0.519 55.914 56.400 0.054 0.000 0.819 232 E CB 1.079 30.802 29.700 0.040 0.000 1.081 232 E HN 0.097 nan 8.360 nan 0.000 0.397 233 Y N 1.641 121.895 120.300 -0.077 0.000 2.526 233 Y HA -0.061 4.478 4.550 -0.019 0.000 0.330 233 Y C 0.874 176.646 175.900 -0.213 0.000 1.156 233 Y CA 0.069 57.972 58.100 -0.329 0.000 1.419 233 Y CB 0.382 38.607 38.460 -0.391 0.000 1.250 233 Y HN 0.431 nan 8.280 nan 0.000 0.540 234 D N 4.545 124.883 120.400 -0.104 0.000 2.374 234 D HA 0.075 4.703 4.640 -0.020 0.000 0.240 234 D C 0.066 176.285 176.300 -0.134 0.000 1.229 234 D CA 0.153 54.090 54.000 -0.104 0.000 0.895 234 D CB 0.446 41.170 40.800 -0.127 0.000 1.046 234 D HN 0.607 nan 8.370 nan 0.000 0.498 235 L N 2.944 124.111 121.223 -0.094 0.000 2.645 235 L HA -0.010 4.318 4.340 -0.020 0.000 0.234 235 L C 2.167 178.976 176.870 -0.101 0.000 1.165 235 L CA -0.022 54.750 54.840 -0.113 0.000 0.944 235 L CB -0.280 41.725 42.059 -0.089 0.000 1.149 235 L HN 0.336 nan 8.230 nan 0.000 0.446 236 S N -0.588 115.055 115.700 -0.095 0.000 2.474 236 S HA 0.073 4.531 4.470 -0.020 0.000 0.235 236 S C 0.903 175.454 174.600 -0.081 0.000 0.997 236 S CA 0.326 58.481 58.200 -0.075 0.000 0.949 236 S CB -0.048 63.116 63.200 -0.060 0.000 0.766 236 S HN 0.298 nan 8.310 nan 0.000 0.517 237 A N 0.744 123.483 122.820 -0.135 0.000 2.401 237 A HA 0.666 4.973 4.320 -0.020 0.000 0.310 237 A C -0.089 177.405 177.584 -0.149 0.000 1.075 237 A CA -0.694 51.275 52.037 -0.114 0.000 0.746 237 A CB 1.008 19.915 19.000 -0.155 0.000 1.277 237 A HN 0.193 nan 8.150 nan 0.000 0.425 238 T N 4.103 118.603 114.554 -0.090 0.000 2.867 238 T HA 0.316 4.654 4.350 -0.020 0.000 0.297 238 T C -2.366 172.228 174.700 -0.176 0.000 0.989 238 T CA 0.112 62.132 62.100 -0.134 0.000 1.159 238 T CB -0.043 68.777 68.868 -0.080 0.000 0.928 238 T HN 0.399 nan 8.240 nan 0.000 0.538 239 P HA 0.168 nan 4.420 nan 0.000 0.262 239 P C -0.639 176.465 177.300 -0.328 0.000 1.182 239 P CA 0.187 63.008 63.100 -0.465 0.000 0.761 239 P CB 0.505 31.658 31.700 -0.911 0.000 0.795 240 S N 1.540 117.127 115.700 -0.187 0.000 2.607 240 S HA 0.459 4.917 4.470 -0.020 0.000 0.273 240 S C -1.382 173.154 174.600 -0.106 0.000 1.148 240 S CA -0.611 57.535 58.200 -0.090 0.000 0.833 240 S CB 1.159 64.454 63.200 0.158 0.000 1.130 240 S HN 0.356 nan 8.310 nan 0.000 0.470 241 W N 3.110 124.508 121.300 0.165 0.000 2.317 241 W HA 0.241 4.887 4.660 -0.022 0.000 0.327 241 W C 1.166 177.794 176.519 0.181 0.000 1.036 241 W CA -0.525 56.934 57.345 0.189 0.000 1.419 241 W CB 0.531 30.056 29.460 0.108 0.000 1.253 241 W HN 0.996 nan 8.180 nan 0.000 0.392 242 T N -1.906 112.883 114.554 0.390 0.000 2.898 242 T HA -0.020 4.318 4.350 -0.020 0.000 0.241 242 T C 0.418 175.277 174.700 0.266 0.000 1.024 242 T CA 0.486 62.754 62.100 0.279 0.000 1.174 242 T CB -0.076 68.969 68.868 0.296 0.000 0.873 242 T HN 0.098 nan 8.240 nan 0.000 0.422 243 D N 2.626 123.212 120.400 0.310 0.000 2.348 243 D HA 0.311 4.939 4.640 -0.020 0.000 0.253 243 D C -0.076 176.423 176.300 0.331 0.000 1.161 243 D CA 0.118 54.284 54.000 0.278 0.000 0.876 243 D CB 0.814 41.774 40.800 0.268 0.000 1.160 243 D HN 0.254 nan 8.370 nan 0.000 0.459 244 R N 0.688 121.374 120.500 0.310 0.000 2.771 244 R HA 0.724 5.052 4.340 -0.020 0.000 0.274 244 R C -0.974 175.562 176.300 0.394 0.000 0.987 244 R CA -1.059 55.261 56.100 0.368 0.000 0.908 244 R CB 1.821 32.232 30.300 0.185 0.000 1.213 244 R HN 0.365 nan 8.270 nan 0.000 0.468 245 A N 2.712 125.817 122.820 0.475 0.000 2.319 245 A HA 0.712 5.020 4.320 -0.020 0.000 0.310 245 A C -0.743 177.025 177.584 0.306 0.000 1.152 245 A CA -0.653 51.631 52.037 0.412 0.000 0.783 245 A CB 0.845 20.137 19.000 0.487 0.000 1.184 245 A HN 0.510 nan 8.150 nan 0.000 0.474 246 L N 2.440 123.880 121.223 0.362 0.000 2.342 246 L HA 0.750 5.078 4.340 -0.020 0.000 0.271 246 L C -0.685 176.528 176.870 0.571 0.000 1.008 246 L CA -1.001 54.048 54.840 0.347 0.000 0.818 246 L CB 1.891 44.059 42.059 0.181 0.000 1.296 246 L HN 0.863 nan 8.230 nan 0.000 0.427 247 Y N 0.642 121.119 120.300 0.294 0.000 2.553 247 Y HA 0.816 5.355 4.550 -0.019 0.000 0.347 247 Y C -0.901 174.853 175.900 -0.243 0.000 1.019 247 Y CA -1.250 56.808 58.100 -0.070 0.000 1.032 247 Y CB 1.746 40.014 38.460 -0.321 0.000 1.284 247 Y HN 0.608 nan 8.280 nan 0.000 0.466 248 K N 0.624 120.737 120.400 -0.478 0.000 2.607 248 K HA 0.672 4.980 4.320 -0.020 0.000 0.287 248 K C -1.963 174.328 176.600 -0.516 0.000 0.996 248 K CA -0.881 55.051 56.287 -0.593 0.000 0.876 248 K CB 1.944 33.848 32.500 -0.994 0.000 1.496 248 K HN 0.765 nan 8.250 nan 0.000 0.415 249 S N -0.375 115.085 115.700 -0.400 0.000 2.502 249 S HA 0.494 4.952 4.470 -0.020 0.000 0.304 249 S C 0.600 174.985 174.600 -0.358 0.000 1.097 249 S CA -0.115 57.853 58.200 -0.385 0.000 1.045 249 S CB 1.252 64.272 63.200 -0.301 0.000 1.019 249 S HN 0.798 nan 8.310 nan 0.000 0.481 250 G N 1.568 110.160 108.800 -0.347 0.000 2.650 250 G HA2 0.037 3.985 3.960 -0.020 0.000 0.214 250 G HA3 0.037 3.985 3.960 -0.020 0.000 0.214 250 G C 0.884 175.648 174.900 -0.227 0.000 1.136 250 G CA 0.935 45.877 45.100 -0.262 0.000 0.789 250 G HN 0.896 nan 8.290 nan 0.000 0.536 251 T N -4.338 110.058 114.554 -0.263 0.000 3.231 251 T HA 0.446 4.784 4.350 -0.020 0.000 0.292 251 T C 1.414 175.999 174.700 -0.193 0.000 1.001 251 T CA 0.713 62.681 62.100 -0.220 0.000 0.920 251 T CB 0.479 69.197 68.868 -0.250 0.000 1.140 251 T HN 1.158 nan 8.240 nan 0.000 0.525 252 G N 1.986 110.676 108.800 -0.183 0.000 2.136 252 G HA2 -0.224 3.724 3.960 -0.020 0.000 0.242 252 G HA3 -0.224 3.724 3.960 -0.020 0.000 0.242 252 G C -0.037 174.795 174.900 -0.114 0.000 0.989 252 G CA -0.288 44.734 45.100 -0.131 0.000 0.682 252 G HN 0.564 nan 8.290 nan 0.000 0.522 253 K N 1.033 121.332 120.400 -0.168 0.000 2.270 253 K HA 0.427 4.735 4.320 -0.020 0.000 0.276 253 K C 0.580 177.188 176.600 0.012 0.000 1.023 253 K CA -0.038 56.190 56.287 -0.098 0.000 0.955 253 K CB 0.629 32.969 32.500 -0.266 0.000 0.975 253 K HN 0.145 nan 8.250 nan 0.000 0.471 254 T N 3.227 117.830 114.554 0.082 0.000 2.794 254 T HA 0.377 4.715 4.350 -0.020 0.000 0.296 254 T C 0.516 175.301 174.700 0.143 0.000 0.949 254 T CA -0.235 61.922 62.100 0.095 0.000 1.101 254 T CB 0.119 69.032 68.868 0.075 0.000 0.905 254 T HN 0.291 nan 8.240 nan 0.000 0.516 255 I N 3.527 124.167 120.570 0.116 0.000 2.439 255 I HA 0.301 4.459 4.170 -0.020 0.000 0.285 255 I C -0.343 175.762 176.117 -0.020 0.000 1.021 255 I CA -0.882 60.450 61.300 0.053 0.000 1.091 255 I CB 1.853 39.842 38.000 -0.020 0.000 1.242 255 I HN 0.375 nan 8.210 nan 0.000 0.439 256 Q N 9.451 129.270 119.800 0.032 0.000 2.394 256 Q HA 0.465 4.793 4.340 -0.020 0.000 0.259 256 Q C -2.608 173.417 176.000 0.042 0.000 1.021 256 Q CA -2.204 53.617 55.803 0.030 0.000 0.805 256 Q CB 1.568 30.336 28.738 0.050 0.000 1.226 256 Q HN 0.194 nan 8.270 nan 0.000 0.476 257 P HA -0.003 nan 4.420 nan 0.000 0.267 257 P C -0.119 177.117 177.300 -0.107 0.000 1.205 257 P CA 0.341 63.344 63.100 -0.160 0.000 0.765 257 P CB 0.782 32.396 31.700 -0.143 0.000 0.828 258 L N 1.347 122.475 121.223 -0.160 0.000 2.253 258 L HA 0.114 4.442 4.340 -0.020 0.000 0.205 258 L C 1.109 177.933 176.870 -0.077 0.000 1.078 258 L CA 0.820 55.611 54.840 -0.082 0.000 0.805 258 L CB -0.285 41.739 42.059 -0.058 0.000 0.963 258 L HN 0.478 nan 8.230 nan 0.000 0.459 259 S N -2.058 113.561 115.700 -0.135 0.000 2.552 259 S HA 0.529 4.987 4.470 -0.020 0.000 0.272 259 S C -1.680 172.909 174.600 -0.018 0.000 1.150 259 S CA -0.638 57.529 58.200 -0.055 0.000 0.849 259 S CB 2.246 65.407 63.200 -0.065 0.000 1.113 259 S HN 0.061 nan 8.310 nan 0.000 0.458 260 Y N 1.849 122.107 120.300 -0.070 0.000 2.298 260 Y HA 0.613 5.150 4.550 -0.022 0.000 0.322 260 Y C -1.713 174.213 175.900 0.042 0.000 1.138 260 Y CA -1.121 56.978 58.100 -0.002 0.000 1.127 260 Y CB 1.334 39.867 38.460 0.122 0.000 1.178 260 Y HN 0.972 nan 8.280 nan 0.000 0.428 261 N N 3.043 121.553 118.700 -0.317 0.000 2.371 261 N HA 0.293 5.021 4.740 -0.020 0.000 0.280 261 N C -1.233 173.710 175.510 -0.944 0.000 1.084 261 N CA -0.561 52.114 53.050 -0.625 0.000 0.892 261 N CB 2.339 40.674 38.487 -0.255 0.000 1.653 261 N HN 0.557 nan 8.380 nan 0.000 0.480 262 S N 0.836 115.743 115.700 -1.322 0.000 2.593 262 S HA 0.422 4.880 4.470 -0.020 0.000 0.269 262 S C 0.222 174.610 174.600 -0.353 0.000 1.334 262 S CA -0.510 57.267 58.200 -0.704 0.000 1.015 262 S CB 0.565 63.499 63.200 -0.443 0.000 0.912 262 S HN 0.431 nan 8.310 nan 0.000 0.541 263 L N 2.720 123.794 121.223 -0.249 0.000 2.371 263 L HA 0.268 4.596 4.340 -0.020 0.000 0.262 263 L C 1.537 178.349 176.870 -0.096 0.000 1.054 263 L CA -0.502 54.267 54.840 -0.118 0.000 0.924 263 L CB 0.479 42.515 42.059 -0.039 0.000 1.295 263 L HN 1.074 nan 8.230 nan 0.000 0.441 264 T N -2.801 111.673 114.554 -0.132 0.000 2.995 264 T HA -0.106 4.232 4.350 -0.020 0.000 0.269 264 T C 1.467 176.054 174.700 -0.189 0.000 1.091 264 T CA 0.708 62.700 62.100 -0.181 0.000 1.128 264 T CB -0.073 68.697 68.868 -0.164 0.000 0.891 264 T HN 0.375 nan 8.240 nan 0.000 0.492 265 N N 1.014 119.603 118.700 -0.184 0.000 2.364 265 N HA -0.034 4.694 4.740 -0.020 0.000 0.183 265 N C -0.415 174.866 175.510 -0.382 0.000 1.022 265 N CA 0.668 53.552 53.050 -0.276 0.000 0.883 265 N CB -0.457 37.833 38.487 -0.329 0.000 0.965 265 N HN 0.574 nan 8.380 nan 0.000 0.438 266 Y N 0.990 121.161 120.300 -0.215 0.000 2.627 266 Y HA 0.169 4.702 4.550 -0.029 0.000 0.347 266 Y C 1.045 176.841 175.900 -0.173 0.000 1.099 266 Y CA -0.132 57.836 58.100 -0.221 0.000 1.408 266 Y CB 0.424 38.612 38.460 -0.454 0.000 1.247 266 Y HN -0.149 nan 8.280 nan 0.000 0.506 267 K N 1.739 122.135 120.400 -0.007 0.000 2.414 267 K HA 0.071 4.379 4.320 -0.020 0.000 0.204 267 K C 0.591 177.242 176.600 0.085 0.000 1.026 267 K CA 0.041 56.309 56.287 -0.032 0.000 1.108 267 K CB 0.595 33.025 32.500 -0.116 0.000 0.855 267 K HN 0.577 nan 8.250 nan 0.000 0.517 268 Q N 0.441 120.367 119.800 0.209 0.000 2.488 268 Q HA 0.010 4.338 4.340 -0.020 0.000 0.211 268 Q C 0.822 176.968 176.000 0.243 0.000 0.967 268 Q CA 0.693 56.624 55.803 0.213 0.000 0.926 268 Q CB 0.423 29.308 28.738 0.244 0.000 0.992 268 Q HN 0.083 nan 8.270 nan 0.000 0.506 269 T N -1.535 113.214 114.554 0.325 0.000 2.696 269 T HA 0.174 4.512 4.350 -0.020 0.000 0.291 269 T C -0.033 174.876 174.700 0.348 0.000 1.095 269 T CA -0.649 61.643 62.100 0.320 0.000 1.026 269 T CB 1.140 70.211 68.868 0.338 0.000 1.390 269 T HN 0.027 nan 8.240 nan 0.000 0.513 270 E N -0.291 120.126 120.200 0.362 0.000 2.204 270 E HA -0.023 4.315 4.350 -0.020 0.000 0.194 270 E C 0.223 177.095 176.600 0.453 0.000 0.989 270 E CA 0.866 57.469 56.400 0.339 0.000 0.824 270 E CB 0.001 29.866 29.700 0.274 0.000 0.756 270 E HN 0.465 nan 8.360 nan 0.000 0.477 271 H N -0.024 119.375 119.070 0.548 0.000 2.573 271 H HA 0.393 4.937 4.556 -0.021 0.000 0.351 271 H C 0.060 175.699 175.328 0.517 0.000 1.163 271 H CA -0.884 55.516 56.048 0.585 0.000 1.205 271 H CB 1.220 31.299 29.762 0.529 0.000 1.605 271 H HN -0.150 nan 8.280 nan 0.000 0.525 272 R N 1.965 122.731 120.500 0.443 0.000 2.532 272 R HA 0.316 4.644 4.340 -0.020 0.000 0.295 272 R C -2.613 173.621 176.300 -0.109 0.000 0.968 272 R CA -2.383 53.754 56.100 0.061 0.000 0.916 272 R CB 1.078 31.359 30.300 -0.030 0.000 1.124 272 R HN 0.436 nan 8.270 nan 0.000 0.463 273 P HA 0.095 nan 4.420 nan 0.000 0.269 273 P C -0.482 176.662 177.300 -0.260 0.000 1.215 273 P CA -0.254 62.538 63.100 -0.513 0.000 0.780 273 P CB 0.613 31.758 31.700 -0.924 0.000 0.898 274 V N 3.150 122.992 119.914 -0.119 0.000 2.487 274 V HA 0.338 4.445 4.120 -0.020 0.000 0.298 274 V C -0.220 175.850 176.094 -0.041 0.000 1.028 274 V CA -0.628 61.595 62.300 -0.128 0.000 0.860 274 V CB 1.587 33.417 31.823 0.011 0.000 0.991 274 V HN 0.360 nan 8.190 nan 0.000 0.427 275 L N 5.130 126.293 121.223 -0.101 0.000 2.305 275 L HA 0.936 5.264 4.340 -0.020 0.000 0.284 275 L C 0.023 176.901 176.870 0.013 0.000 1.013 275 L CA -0.090 54.717 54.840 -0.055 0.000 0.819 275 L CB 1.273 43.250 42.059 -0.136 0.000 1.227 275 L HN 0.757 nan 8.230 nan 0.000 0.417 276 A N 5.032 127.882 122.820 0.050 0.000 2.365 276 A HA 0.847 5.155 4.320 -0.020 0.000 0.318 276 A C -0.985 176.393 177.584 -0.344 0.000 1.091 276 A CA -0.722 51.255 52.037 -0.099 0.000 0.763 276 A CB 1.050 20.036 19.000 -0.023 0.000 1.248 276 A HN 0.677 nan 8.150 nan 0.000 0.442 277 K N 1.135 121.186 120.400 -0.581 0.000 2.397 277 K HA 0.660 4.968 4.320 -0.020 0.000 0.253 277 K C -1.800 174.457 176.600 -0.572 0.000 0.932 277 K CA -0.082 55.936 56.287 -0.448 0.000 0.795 277 K CB 1.920 34.181 32.500 -0.398 0.000 1.159 277 K HN 0.555 nan 8.250 nan 0.000 0.424 278 F N 0.700 120.671 119.950 0.035 0.000 2.588 278 F HA 0.507 5.022 4.527 -0.019 0.000 0.314 278 F C -0.010 175.815 175.800 0.042 0.000 1.069 278 F CA -1.014 56.995 58.000 0.015 0.000 0.931 278 F CB 2.034 41.063 39.000 0.047 0.000 1.260 278 F HN 0.253 nan 8.300 nan 0.000 0.465 279 R N 2.084 122.712 120.500 0.213 0.000 2.439 279 R HA 0.722 5.050 4.340 -0.020 0.000 0.310 279 R C -1.718 174.642 176.300 0.100 0.000 0.955 279 R CA -0.668 55.509 56.100 0.128 0.000 0.853 279 R CB 1.524 31.873 30.300 0.082 0.000 1.171 279 R HN 0.651 nan 8.270 nan 0.000 0.449 280 V N 1.027 120.959 119.914 0.029 0.000 2.547 280 V HA 0.615 4.723 4.120 -0.020 0.000 0.299 280 V C -0.440 175.633 176.094 -0.035 0.000 1.040 280 V CA -0.437 61.820 62.300 -0.071 0.000 0.913 280 V CB 1.889 33.408 31.823 -0.507 0.000 0.992 280 V HN 0.700 nan 8.190 nan 0.000 0.449 281 T N 6.496 121.106 114.554 0.093 0.000 2.756 281 T HA 0.646 4.984 4.350 -0.020 0.000 0.290 281 T C -0.138 174.697 174.700 0.224 0.000 0.985 281 T CA -0.175 61.993 62.100 0.114 0.000 0.955 281 T CB 0.874 69.796 68.868 0.089 0.000 0.930 281 T HN 0.580 nan 8.240 nan 0.000 0.451 282 L N 0.000 121.335 121.223 0.187 0.000 2.949 282 L HA 0.000 4.328 4.340 -0.020 0.000 0.249 282 L CA 0.000 54.977 54.840 0.229 0.000 0.813 282 L CB 0.000 42.158 42.059 0.166 0.000 0.961 282 L HN 0.000 nan 8.230 nan 0.000 0.502